0P5
4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one
Created: | 2012-04-05 |
Last modified: | 2012-09-07 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 56 |
Chiral Atom Count | 0 |
Bond Count | 60 |
Aromatic Bond Count | 22 |
Chemical Component Summary | |
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Name | 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one |
Systematic Name (OpenEye OEToolkits) | 4-[4-(1H-benzimidazol-2-ylmethylamino)-6-(2-chloranyl-4-methoxy-phenoxy)pyrimidin-2-yl]piperazin-2-one |
Formula | C23 H22 Cl N7 O3 |
Molecular Weight | 479.919 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc5cc(OC)ccc5Oc3nc(nc(NCc2nc1ccccc1n2)c3)N4CC(=O)NCC4 |
SMILES | CACTVS | 3.370 | COc1ccc(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCNC(=O)C5)c(Cl)c1 |
SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(c(c1)Cl)Oc2cc(nc(n2)N3CCNC(=O)C3)NCc4[nH]c5ccccc5n4 |
Canonical SMILES | CACTVS | 3.370 | COc1ccc(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCNC(=O)C5)c(Cl)c1 |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(c(c1)Cl)Oc2cc(nc(n2)N3CCNC(=O)C3)NCc4[nH]c5ccccc5n4 |
InChI | InChI | 1.03 | InChI=1S/C23H22ClN7O3/c1-33-14-6-7-18(15(24)10-14)34-22-11-19(29-23(30-22)31-9-8-25-21(32)13-31)26-12-20-27-16-4-2-3-5-17(16)28-20/h2-7,10-11H,8-9,12-13H2,1H3,(H,25,32)(H,27,28)(H,26,29,30) |
InChIKey | InChI | 1.03 | CWWLCYZCSRQXMN-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 24993039 |