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

C26H23N7O — CID 15949521

IUPACN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)c1
InChIInChI=1S/C26H23N7O/c1-16-6-5-7-18(12-16)25(34)30-19-11-10-17(2)21(13-19)32-26-31-20-8-3-4-9-22(20)33(26)24-14-23(27)28-15-29-24/h3-15H,1-2H3,(H,30,34)(H,31,32)(H2,27,28,29)
InChIKeyAYZBGELVIWCHIM-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.01
Rot. Bonds5

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

N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-methylbenzamide (PubChem CID 15949521) has the molecular formula C26H23N7O and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-methylbenzamide
PubChem CID15949521
Molecular FormulaC26H23N7O
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC NameN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)c1
InChIInChI=1S/C26H23N7O/c1-16-6-5-7-18(12-16)25(34)30-19-11-10-17(2)21(13-19)32-26-31-20-8-3-4-9-22(20)33(26)24-14-23(27)28-15-29-24/h3-15H,1-2H3,(H,30,34)(H,31,32)(H2,27,28,29)
InChIKeyAYZBGELVIWCHIM-UHFFFAOYSA-N
XLogP5.01
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.01
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-methylbenzamide?
The IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-methylbenzamide (CID 15949521) is N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)c1.
What is the InChIKey of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-methylbenzamide?
The InChIKey is AYZBGELVIWCHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O/c1-16-6-5-7-18(12-16)25(34)30-19-11-10-17(2)21(13-19)32-26-31-20-8-3-4-9-22(20)33(26)24-14-23(27)28-15-29-24/h3-15H,1-2H3,(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-methylbenzamide?
N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-methylbenzamide has a molecular weight of 449.52 g/mol, XLogP of 5.01, 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-methylbenzamide is sourced from PubChem (CID 15949521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).