N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide

C25H20ClN7O — CID 15949522

IUPACN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide
SMILESCc1ccc(NC(=O)c2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C25H20ClN7O/c1-15-9-10-18(30-24(34)16-5-4-6-17(26)11-16)12-20(15)32-25-31-19-7-2-3-8-21(19)33(25)23-13-22(27)28-14-29-23/h2-14H,1H3,(H,30,34)(H,31,32)(H2,27,28,29)
InChIKeySOLCZUBPADGMSF-UHFFFAOYSA-N
MW469.94 g/mol
LogP5.36
Rot. Bonds5

About N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide

N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide (PubChem CID 15949522) has the molecular formula C25H20ClN7O and a molecular weight of 469.94 g/mol. Its IUPAC name is N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide
PubChem CID15949522
Molecular FormulaC25H20ClN7O
Molecular Weight469.94 g/mol
Exact Mass469.14
IUPAC NameN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide
SMILESCc1ccc(NC(=O)c2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C25H20ClN7O/c1-15-9-10-18(30-24(34)16-5-4-6-17(26)11-16)12-20(15)32-25-31-19-7-2-3-8-21(19)33(25)23-13-22(27)28-14-29-23/h2-14H,1H3,(H,30,34)(H,31,32)(H2,27,28,29)
InChIKeySOLCZUBPADGMSF-UHFFFAOYSA-N
XLogP5.36
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide?
The IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide (CID 15949522) is N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide.
What is the SMILES notation for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide?
The canonical SMILES for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide is Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1.
What is the InChIKey of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide?
The InChIKey is SOLCZUBPADGMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O/c1-15-9-10-18(30-24(34)16-5-4-6-17(26)11-16)12-20(15)32-25-31-19-7-2-3-8-21(19)33(25)23-13-22(27)28-14-29-23/h2-14H,1H3,(H,30,34)(H,31,32)(H2,27,28,29).
What are the key properties of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide?
N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide has a molecular weight of 469.94 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-chlorobenzamide is sourced from PubChem (CID 15949522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).