N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C25H29N9O — CID 167305038

IUPACN-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCCCn1c(CNc2cccc(C(=O)N[C@H](c3nccn3C)C3CC3)c2)nnc1-c1ccncn1
InChIInChI=1S/C25H29N9O/c1-3-12-34-21(31-32-23(34)20-9-10-26-16-29-20)15-28-19-6-4-5-18(14-19)25(35)30-22(17-7-8-17)24-27-11-13-33(24)2/h4-6,9-11,13-14,16-17,22,28H,3,7-8,12,15H2,1-2H3,(H,30,35)/t22-/m0/s1
InChIKeyCIZBLJPDCWXIPA-QFIPXVFZSA-N
MW471.57 g/mol
LogP3.37
Rot. Bonds10

About N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 167305038) has the molecular formula C25H29N9O and a molecular weight of 471.57 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
PubChem CID167305038
Molecular FormulaC25H29N9O
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC NameN-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCCCn1c(CNc2cccc(C(=O)N[C@H](c3nccn3C)C3CC3)c2)nnc1-c1ccncn1
InChIInChI=1S/C25H29N9O/c1-3-12-34-21(31-32-23(34)20-9-10-26-16-29-20)15-28-19-6-4-5-18(14-19)25(35)30-22(17-7-8-17)24-27-11-13-33(24)2/h4-6,9-11,13-14,16-17,22,28H,3,7-8,12,15H2,1-2H3,(H,30,35)/t22-/m0/s1
InChIKeyCIZBLJPDCWXIPA-QFIPXVFZSA-N
XLogP3.37
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(2,6-difluorophenyl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 11155477
N-[1-(1-methylimidazol-2-yl)ethyl]-3-[(1-methyl-5-pyrimidin-4-ylimidazol-2-yl)methylamino]benzamide
CID 166874738
3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid
CID 164592503
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide
CID 166579002
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-phenylcyclopropyl)benzamide
CID 166579415
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide
CID 166579130
N-(3-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579458
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579347
N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579252
N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366260
N-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366110
N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 162365893

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 167305038) is N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is CCCn1c(CNc2cccc(C(=O)N[C@H](c3nccn3C)C3CC3)c2)nnc1-c1ccncn1.
What is the InChIKey of N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The InChIKey is CIZBLJPDCWXIPA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N9O/c1-3-12-34-21(31-32-23(34)20-9-10-26-16-29-20)15-28-19-6-4-5-18(14-19)25(35)30-22(17-7-8-17)24-27-11-13-33(24)2/h4-6,9-11,13-14,16-17,22,28H,3,7-8,12,15H2,1-2H3,(H,30,35)/t22-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 471.57 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 167305038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).