2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-4-[1-(benzenesulfonyl)indol-3-yl]pyrimidine-5-carbonitrile;(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone

C61H54ClN13O6S2 — CID 158371234

About 2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-4-[1-(benzenesulfonyl)indol-3-yl]pyrimidine-5-carbonitrile;(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone

2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-4-[1-(benzenesulfonyl)indol-3-yl]pyrimidine-5-carbonitrile;(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 158371234) has the molecular formula C61H54ClN13O6S2 and a molecular weight of 1164.77 g/mol. Its IUPAC name is 2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-4-[1-(benzenesulfonyl)indol-3-yl]pyrimidine-5-carbonitrile;(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-4-[1-(benzenesulfonyl)indol-3-yl]pyrimidine-5-carbonitrile;(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone
• PubChem CID: 158371234
• Molecular Formula: C61H54ClN13O6S2
• Molecular Weight: 1164.77 g/mol
• Exact Mass: 1163.34
• IUPAC Name: 2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-4-[1-(benzenesulfonyl)indol-3-yl]pyrimidine-5-carbonitrile;(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone
• SMILES: N#Cc1cnc(NC2CCN(C(=O)c3ccc(N)cc3)CC2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1
• InChI: InChI=1S/C31H27N7O3S.C30H27ClN6O3S/c32-18-22-19-34-31(35-24-14-16-37(17-15-24)30(39)21-10-12-23(33)13-11-21)36-29(22)27-20-38(28-9-5-4-8-26(27)28)42(40,41)25-6-2-1-3-7-25;31-26-18-33-30(34-22-14-16-36(17-15-22)29(38)20-10-12-21(32)13-11-20)35-28(26)25-19-37(27-9-5-4-8-24(25)27)41(39,40)23-6-2-1-3-7-23/h1-13,19-20,24H,14-17,33H2,(H,34,35,36);1-13,18-19,22H,14-17,32H2,(H,33,34,35)
• InChIKey: GUQFMOOPXIGOQM-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 270.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.77
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-4-[1-(benzenesulfonyl)indol-3-yl]pyrimidine-5-carbonitrile;(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The IUPAC name of 2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-4-[1-(benzenesulfonyl)indol-3-yl]pyrimidine-5-carbonitrile;(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 158371234) is 2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-4-[1-(benzenesulfonyl)indol-3-yl]pyrimidine-5-carbonitrile;(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for 2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-4-[1-(benzenesulfonyl)indol-3-yl]pyrimidine-5-carbonitrile;(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The canonical SMILES for 2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-4-[1-(benzenesulfonyl)indol-3-yl]pyrimidine-5-carbonitrile;(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone is N#Cc1cnc(NC2CCN(C(=O)c3ccc(N)cc3)CC2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1.

What is the InChIKey of 2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-4-[1-(benzenesulfonyl)indol-3-yl]pyrimidine-5-carbonitrile;(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The InChIKey is GUQFMOOPXIGOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O3S.C30H27ClN6O3S/c32-18-22-19-34-31(35-24-14-16-37(17-15-24)30(39)21-10-12-23(33)13-11-21)36-29(22)27-20-38(28-9-5-4-8-26(27)28)42(40,41)25-6-2-1-3-7-25;31-26-18-33-30(34-22-14-16-36(17-15-22)29(38)20-10-12-21(32)13-11-20)35-28(26)25-19-37(27-9-5-4-8-24(25)27)41(39,40)23-6-2-1-3-7-23/h1-13,19-20,24H,14-17,33H2,(H,34,35,36);1-13,18-19,22H,14-17,32H2,(H,33,34,35).

What are the key properties of 2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-4-[1-(benzenesulfonyl)indol-3-yl]pyrimidine-5-carbonitrile;(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?

2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-4-[1-(benzenesulfonyl)indol-3-yl]pyrimidine-5-carbonitrile;(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 1164.77 g/mol, XLogP of 9.79, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-4-[1-(benzenesulfonyl)indol-3-yl]pyrimidine-5-carbonitrile;(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 158371234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).