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

C26H25N9O — CID 166579252

IUPACN-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1nccc1C(NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1ccccc1
InChIInChI=1S/C26H25N9O/c1-34-23(32-33-25(34)21-11-13-27-17-29-21)16-28-20-10-6-9-19(15-20)26(36)31-24(18-7-4-3-5-8-18)22-12-14-30-35(22)2/h3-15,17,24,28H,16H2,1-2H3,(H,31,36)
InChIKeyWCAQPWPJEZKJQF-UHFFFAOYSA-N
MW479.55 g/mol
LogP3.14
Rot. Bonds8

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

N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 166579252) has the molecular formula C26H25N9O and a molecular weight of 479.55 g/mol. Its IUPAC name is N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
PubChem CID166579252
Molecular FormulaC26H25N9O
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC NameN-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1nccc1C(NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1ccccc1
InChIInChI=1S/C26H25N9O/c1-34-23(32-33-25(34)21-11-13-27-17-29-21)16-28-20-10-6-9-19(15-20)26(36)31-24(18-7-4-3-5-8-18)22-12-14-30-35(22)2/h3-15,17,24,28H,16H2,1-2H3,(H,31,36)
InChIKeyWCAQPWPJEZKJQF-UHFFFAOYSA-N
XLogP3.14
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The IUPAC name of N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 166579252) is N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.
What is the SMILES notation for N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The canonical SMILES for N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is Cn1nccc1C(NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1ccccc1.
What is the InChIKey of N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The InChIKey is WCAQPWPJEZKJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O/c1-34-23(32-33-25(34)21-11-13-27-17-29-21)16-28-20-10-6-9-19(15-20)26(36)31-24(18-7-4-3-5-8-18)22-12-14-30-35(22)2/h3-15,17,24,28H,16H2,1-2H3,(H,31,36).
What are the key properties of N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 479.55 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 166579252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).