4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide

C23H26ClN7O4S — CID 22710629

About 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide

4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide (PubChem CID 22710629) has the molecular formula C23H26ClN7O4S and a molecular weight of 532.03 g/mol. Its IUPAC name is 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide
• PubChem CID: 22710629
• Molecular Formula: C23H26ClN7O4S
• Molecular Weight: 532.03 g/mol
• Exact Mass: 531.15
• IUPAC Name: 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide
• SMILES: CNC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc2c(n1)CCN(C)C2
• InChI: InChI=1S/C23H26ClN7O4S/c1-25-22(32)19-13-30(36(34,35)20-10-14-9-16(24)3-4-17(14)27-20)7-8-31(19)23(33)21-26-11-15-12-29(2)6-5-18(15)28-21/h3-4,9-11,19,27H,5-8,12-13H2,1-2H3,(H,25,32)
• InChIKey: PVMLUEJJGJOFEH-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 131.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.03
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide?

The IUPAC name of 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide (CID 22710629) is 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide.

What is the SMILES notation for 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide?

The canonical SMILES for 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide is CNC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc2c(n1)CCN(C)C2.

What is the InChIKey of 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide?

The InChIKey is PVMLUEJJGJOFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O4S/c1-25-22(32)19-13-30(36(34,35)20-10-14-9-16(24)3-4-17(14)27-20)7-8-31(19)23(33)21-26-11-15-12-29(2)6-5-18(15)28-21/h3-4,9-11,19,27H,5-8,12-13H2,1-2H3,(H,25,32).

What are the key properties of 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide?

4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide has a molecular weight of 532.03 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 22710629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).