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

C31H30N10O5S — CID 175197064

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

methyl 2-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate (PubChem CID 175197064) has the molecular formula C31H30N10O5S and a molecular weight of 654.71 g/mol. Its IUPAC name is methyl 2-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate
• PubChem CID: 175197064
• Molecular Formula: C31H30N10O5S
• Molecular Weight: 654.71 g/mol
• Exact Mass: 654.21
• IUPAC Name: methyl 2-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate
• SMILES: COC(=O)c1ccnc(N2CCN(C(=O)c3ccc(S(=O)(=O)n4cnc(-c5ccccc5)n4)cc3)CC2Nc2cc(C3CC3)[nH]n2)n1
• InChI: InChI=1S/C31H30N10O5S/c1-46-30(43)24-13-14-32-31(34-24)40-16-15-39(18-27(40)35-26-17-25(36-37-26)20-7-8-20)29(42)22-9-11-23(12-10-22)47(44,45)41-19-33-28(38-41)21-5-3-2-4-6-21/h2-6,9-14,17,19-20,27H,7-8,15-16,18H2,1H3,(H2,35,36,37)
• InChIKey: QZQZMVTYBZUXQG-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 181.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.71
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate (CID 175197064) is methyl 2-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate.

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

The canonical SMILES for methyl 2-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate is COC(=O)c1ccnc(N2CCN(C(=O)c3ccc(S(=O)(=O)n4cnc(-c5ccccc5)n4)cc3)CC2Nc2cc(C3CC3)[nH]n2)n1.

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

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

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

methyl 2-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 654.71 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 175197064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).