4-(4-aminophenyl)sulfanyl-N-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide

C46H42N10OS2 — CID 58298720

About 4-(4-aminophenyl)sulfanyl-N-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide

4-(4-aminophenyl)sulfanyl-N-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide (PubChem CID 58298720) has the molecular formula C46H42N10OS2 and a molecular weight of 815.05 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)sulfanyl-N-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide
• PubChem CID: 58298720
• Molecular Formula: C46H42N10OS2
• Molecular Weight: 815.05 g/mol
• Exact Mass: 814.30
• IUPAC Name: 4-(4-aminophenyl)sulfanyl-N-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide
• SMILES: CC(C)c1ccc2c(Cc3cc(C(=O)Nc4ccc(Sc5ccc(N)cc5)c(Nc5ncnc6nc(C(C)C)ccc56)c4)ccc3Sc3ccc(N)cc3)ncnc2n1
• InChI: InChI=1S/C46H42N10OS2/c1-26(2)37-17-15-35-39(49-24-50-43(35)54-37)22-29-21-28(5-19-41(29)58-33-11-6-30(47)7-12-33)46(57)53-32-10-20-42(59-34-13-8-31(48)9-14-34)40(23-32)56-45-36-16-18-38(27(3)4)55-44(36)51-25-52-45/h5-21,23-27H,22,47-48H2,1-4H3,(H,53,57)(H,51,52,55,56)
• InChIKey: GLZDRNYGAJHMSS-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 170.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.05
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide?

The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide (CID 58298720) is 4-(4-aminophenyl)sulfanyl-N-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide.

What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-N-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide?

The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide is CC(C)c1ccc2c(Cc3cc(C(=O)Nc4ccc(Sc5ccc(N)cc5)c(Nc5ncnc6nc(C(C)C)ccc56)c4)ccc3Sc3ccc(N)cc3)ncnc2n1.

What is the InChIKey of 4-(4-aminophenyl)sulfanyl-N-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide?

The InChIKey is GLZDRNYGAJHMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N10OS2/c1-26(2)37-17-15-35-39(49-24-50-43(35)54-37)22-29-21-28(5-19-41(29)58-33-11-6-30(47)7-12-33)46(57)53-32-10-20-42(59-34-13-8-31(48)9-14-34)40(23-32)56-45-36-16-18-38(27(3)4)55-44(36)51-25-52-45/h5-21,23-27H,22,47-48H2,1-4H3,(H,53,57)(H,51,52,55,56).

What are the key properties of 4-(4-aminophenyl)sulfanyl-N-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide?

4-(4-aminophenyl)sulfanyl-N-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide has a molecular weight of 815.05 g/mol, XLogP of 10.66, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)sulfanyl-N-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 58298720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).