N-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C22H25N9O — CID 162366110

IUPACN-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1cc(C(C)(C)NC(=O)c2cccc(NCc3nnc(-c4ccncn4)n3C)c2)cn1
InChIInChI=1S/C22H25N9O/c1-22(2,16-11-26-30(3)13-16)27-21(32)15-6-5-7-17(10-15)24-12-19-28-29-20(31(19)4)18-8-9-23-14-25-18/h5-11,13-14,24H,12H2,1-4H3,(H,27,32)
InChIKeyCDYJMHBHGPAYNP-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.28
Rot. Bonds7

About N-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 162366110) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
PubChem CID162366110
Molecular FormulaC22H25N9O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC NameN-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1cc(C(C)(C)NC(=O)c2cccc(NCc3nnc(-c4ccncn4)n3C)c2)cn1
InChIInChI=1S/C22H25N9O/c1-22(2,16-11-26-30(3)13-16)27-21(32)15-6-5-7-17(10-15)24-12-19-28-29-20(31(19)4)18-8-9-23-14-25-18/h5-11,13-14,24H,12H2,1-4H3,(H,27,32)
InChIKeyCDYJMHBHGPAYNP-UHFFFAOYSA-N
XLogP2.28
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-(1,3-thiazol-5-ylmethyl)benzamide
CID 166579215
N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366260
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide
CID 166579130
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
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-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366067
N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579239
N-(imidazo[1,2-a]pyridin-6-ylmethyl)-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366229
N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579401
N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579252

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The IUPAC name of 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) is N-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.
What is the SMILES notation for N-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The canonical SMILES for N-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is Cn1cc(C(C)(C)NC(=O)c2cccc(NCc3nnc(-c4ccncn4)n3C)c2)cn1.
What is the InChIKey of N-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The InChIKey is CDYJMHBHGPAYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O/c1-22(2,16-11-26-30(3)13-16)27-21(32)15-6-5-7-17(10-15)24-12-19-28-29-20(31(19)4)18-8-9-23-14-25-18/h5-11,13-14,24H,12H2,1-4H3,(H,27,32).
What are the key properties of N-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
N-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 431.50 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 162366110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).