N-[3-[[6-[4-amino-3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide

C32H25ClF2N8O4S — CID 172879084

About N-[3-[[6-[4-amino-3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide

N-[3-[[6-[4-amino-3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 172879084) has the molecular formula C32H25ClF2N8O4S and a molecular weight of 691.12 g/mol. Its IUPAC name is N-[3-[[6-[4-amino-3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[6-[4-amino-3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide
• PubChem CID: 172879084
• Molecular Formula: C32H25ClF2N8O4S
• Molecular Weight: 691.12 g/mol
• Exact Mass: 690.14
• IUPAC Name: N-[3-[[6-[4-amino-3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide
• SMILES: Nc1cccc2c1c(C(=O)N1CCOCC1)cn2-c1ccc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4ccccc4Cl)c3F)c2n1
• InChI: InChI=1S/C32H25ClF2N8O4S/c33-19-4-1-2-7-25(19)48(45,46)41-22-9-8-20(34)29(28(22)35)40-31-30-23(37-17-38-31)10-11-26(39-30)43-16-18(27-21(36)5-3-6-24(27)43)32(44)42-12-14-47-15-13-42/h1-11,16-17,41H,12-15,36H2,(H,37,38,40)
• InChIKey: QHYSAJXKRXTNCK-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 157.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.12
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[4-amino-3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide?

The IUPAC name of N-[3-[[6-[4-amino-3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide (CID 172879084) is N-[3-[[6-[4-amino-3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide.

What is the SMILES notation for N-[3-[[6-[4-amino-3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide?

The canonical SMILES for N-[3-[[6-[4-amino-3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide is Nc1cccc2c1c(C(=O)N1CCOCC1)cn2-c1ccc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4ccccc4Cl)c3F)c2n1.

What is the InChIKey of N-[3-[[6-[4-amino-3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide?

The InChIKey is QHYSAJXKRXTNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF2N8O4S/c33-19-4-1-2-7-25(19)48(45,46)41-22-9-8-20(34)29(28(22)35)40-31-30-23(37-17-38-31)10-11-26(39-30)43-16-18(27-21(36)5-3-6-24(27)43)32(44)42-12-14-47-15-13-42/h1-11,16-17,41H,12-15,36H2,(H,37,38,40).

What are the key properties of N-[3-[[6-[4-amino-3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide?

N-[3-[[6-[4-amino-3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 691.12 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[4-amino-3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 172879084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).