(4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(4-amino-2-fluorophenyl)-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

C54H48Cl2F2N12O4S — CID 158619427

About (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(4-amino-2-fluorophenyl)-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

(4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(4-amino-2-fluorophenyl)-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 158619427) has the molecular formula C54H48Cl2F2N12O4S and a molecular weight of 1070.03 g/mol. Its IUPAC name is (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(4-amino-2-fluorophenyl)-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(4-amino-2-fluorophenyl)-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
• PubChem CID: 158619427
• Molecular Formula: C54H48Cl2F2N12O4S
• Molecular Weight: 1070.03 g/mol
• Exact Mass: 1068.30
• IUPAC Name: (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(4-amino-2-fluorophenyl)-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
• SMILES: Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c(F)c1.Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)c(F)c1
• InChI: InChI=1S/C30H26ClFN6O3S.C24H22ClFN6O/c31-25-17-34-30(35-20-12-14-37(15-13-20)29(39)23-11-10-19(33)16-26(23)32)36-28(25)24-18-38(27-9-5-4-8-22(24)27)42(40,41)21-6-2-1-3-7-21;25-19-13-29-24(31-22(19)18-12-28-21-4-2-1-3-16(18)21)30-15-7-9-32(10-8-15)23(33)17-6-5-14(27)11-20(17)26/h1-11,16-18,20H,12-15,33H2,(H,34,35,36);1-6,11-13,15,28H,7-10,27H2,(H,29,30,31)
• InChIKey: HXUSUQNNATWHLV-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 223.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.03
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(4-amino-2-fluorophenyl)-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The IUPAC name of (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(4-amino-2-fluorophenyl)-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 158619427) is (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(4-amino-2-fluorophenyl)-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(4-amino-2-fluorophenyl)-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The canonical SMILES for (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(4-amino-2-fluorophenyl)-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c(F)c1.Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)c(F)c1.

What is the InChIKey of (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(4-amino-2-fluorophenyl)-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The InChIKey is HXUSUQNNATWHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6O3S.C24H22ClFN6O/c31-25-17-34-30(35-20-12-14-37(15-13-20)29(39)23-11-10-19(33)16-26(23)32)36-28(25)24-18-38(27-9-5-4-8-22(24)27)42(40,41)21-6-2-1-3-7-21;25-19-13-29-24(31-22(19)18-12-28-21-4-2-1-3-16(18)21)30-15-7-9-32(10-8-15)23(33)17-6-5-14(27)11-20(17)26/h1-11,16-18,20H,12-15,33H2,(H,34,35,36);1-6,11-13,15,28H,7-10,27H2,(H,29,30,31).

What are the key properties of (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(4-amino-2-fluorophenyl)-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

(4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(4-amino-2-fluorophenyl)-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 1070.03 g/mol, XLogP of 10.14, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;(4-amino-2-fluorophenyl)-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 158619427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).