4-(4-aminophenyl)sulfanyl-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

C32H30N6OS — CID 67040575

About 4-(4-aminophenyl)sulfanyl-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

4-(4-aminophenyl)sulfanyl-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040575) has the molecular formula C32H30N6OS and a molecular weight of 546.70 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)sulfanyl-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• PubChem CID: 67040575
• Molecular Formula: C32H30N6OS
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.22
• IUPAC Name: 4-(4-aminophenyl)sulfanyl-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• SMILES: CC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H]4CCc5ccccc54)ccc3Sc3ccc(N)cc3)ncnc2n1
• InChI: InChI=1S/C32H30N6OS/c1-19(2)26-15-13-25-30(36-26)34-18-35-31(25)37-28-17-21(8-16-29(28)40-23-11-9-22(33)10-12-23)32(39)38-27-14-7-20-5-3-4-6-24(20)27/h3-6,8-13,15-19,27H,7,14,33H2,1-2H3,(H,38,39)(H,34,35,36,37)/t27-/m1/s1
• InChIKey: XYTAJMKCGJKYQS-HHHXNRCGSA-N
• XLogP: 7.04
• TPSA: 105.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanyl-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040575) is 4-(4-aminophenyl)sulfanyl-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H]4CCc5ccccc54)ccc3Sc3ccc(N)cc3)ncnc2n1.

What is the InChIKey of 4-(4-aminophenyl)sulfanyl-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The InChIKey is XYTAJMKCGJKYQS-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H30N6OS/c1-19(2)26-15-13-25-30(36-26)34-18-35-31(25)37-28-17-21(8-16-29(28)40-23-11-9-22(33)10-12-23)32(39)38-27-14-7-20-5-3-4-6-24(20)27/h3-6,8-13,15-19,27H,7,14,33H2,1-2H3,(H,38,39)(H,34,35,36,37)/t27-/m1/s1.

What are the key properties of 4-(4-aminophenyl)sulfanyl-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

4-(4-aminophenyl)sulfanyl-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 546.70 g/mol, XLogP of 7.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)sulfanyl-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).