methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate

C32H34N10O5S — CID 165050836

About methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate

methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate (PubChem CID 165050836) has the molecular formula C32H34N10O5S and a molecular weight of 670.76 g/mol. Its IUPAC name is methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate
• PubChem CID: 165050836
• Molecular Formula: C32H34N10O5S
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.24
• IUPAC Name: methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate
• SMILES: C.COC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(C(=O)c3ccc(S(=O)(=O)n4cnc(-c5ccccc5)n4)cc3)CC2)n1
• InChI: InChI=1S/C31H30N10O5S.CH4/c1-46-30(43)25-18-26(34-27-17-24(36-37-27)20-7-8-20)35-31(33-25)40-15-13-39(14-16-40)29(42)22-9-11-23(12-10-22)47(44,45)41-19-32-28(38-41)21-5-3-2-4-6-21;/h2-6,9-12,17-20H,7-8,13-16H2,1H3,(H2,33,34,35,36,37);1H4
• InChIKey: PQBFQOMNALMLKM-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 181.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate?

The IUPAC name of methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate (CID 165050836) is methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate.

What is the SMILES notation for methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate?

The canonical SMILES for methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate is C.COC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(C(=O)c3ccc(S(=O)(=O)n4cnc(-c5ccccc5)n4)cc3)CC2)n1.

What is the InChIKey of methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate?

The InChIKey is PQBFQOMNALMLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N10O5S.CH4/c1-46-30(43)25-18-26(34-27-17-24(36-37-27)20-7-8-20)35-31(33-25)40-15-13-39(14-16-40)29(42)22-9-11-23(12-10-22)47(44,45)41-19-32-28(38-41)21-5-3-2-4-6-21;/h2-6,9-12,17-20H,7-8,13-16H2,1H3,(H2,33,34,35,36,37);1H4.

What are the key properties of methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate?

methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 670.76 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 165050836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).