N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide

C25H23N9O — CID 15949619

IUPACN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C3CC3)[nH]n2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C25H23N9O/c1-14-6-9-16(29-24(35)20-11-19(32-33-20)15-7-8-15)10-18(14)31-25-30-17-4-2-3-5-21(17)34(25)23-12-22(26)27-13-28-23/h2-6,9-13,15H,7-8H2,1H3,(H,29,35)(H,30,31)(H,32,33)(H2,26,27,28)
InChIKeyYCGAVAFYTUFYPA-UHFFFAOYSA-N
MW465.52 g/mol
LogP4.30
Rot. Bonds6

About N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide

N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide (PubChem CID 15949619) has the molecular formula C25H23N9O and a molecular weight of 465.52 g/mol. Its IUPAC name is N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide
PubChem CID15949619
Molecular FormulaC25H23N9O
Molecular Weight465.52 g/mol
Exact Mass465.20
IUPAC NameN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C3CC3)[nH]n2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C25H23N9O/c1-14-6-9-16(29-24(35)20-11-19(32-33-20)15-7-8-15)10-18(14)31-25-30-17-4-2-3-5-21(17)34(25)23-12-22(26)27-13-28-23/h2-6,9-13,15H,7-8H2,1H3,(H,29,35)(H,30,31)(H,32,33)(H2,26,27,28)
InChIKeyYCGAVAFYTUFYPA-UHFFFAOYSA-N
XLogP4.30
TPSA139.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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]-5-cyclopropyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide (CID 15949619) is N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2cc(C3CC3)[nH]n2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1.
What is the InChIKey of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide?
The InChIKey is YCGAVAFYTUFYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O/c1-14-6-9-16(29-24(35)20-11-19(32-33-20)15-7-8-15)10-18(14)31-25-30-17-4-2-3-5-21(17)34(25)23-12-22(26)27-13-28-23/h2-6,9-13,15H,7-8H2,1H3,(H,29,35)(H,30,31)(H,32,33)(H2,26,27,28).
What are the key properties of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide?
N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide has a molecular weight of 465.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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]-5-cyclopropyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 15949619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).