4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C31H29N9O3S — CID 121403100

About 4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 121403100) has the molecular formula C31H29N9O3S and a molecular weight of 607.70 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 121403100
• Molecular Formula: C31H29N9O3S
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.21
• IUPAC Name: 4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• SMILES: Cc1cnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN(C)C5CC5)c4)c4ncnc(N)c43)cc2)s1
• InChI: InChI=1S/C31H29N9O3S/c1-19-17-33-30(44-19)36-29(42)20-9-11-22(12-10-20)39-26-27(32)34-18-35-28(26)40(31(39)43)24-7-4-6-23(16-24)38(3)25(41)8-5-15-37(2)21-13-14-21/h4,6-7,9-12,16-18,21H,13-15H2,1-3H3,(H2,32,34,35)(H,33,36,42)
• InChIKey: LFRPHAFASQULJZ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 144.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 121403100) is 4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN(C)C5CC5)c4)c4ncnc(N)c43)cc2)s1.

What is the InChIKey of 4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The InChIKey is LFRPHAFASQULJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O3S/c1-19-17-33-30(44-19)36-29(42)20-9-11-22(12-10-20)39-26-27(32)34-18-35-28(26)40(31(39)43)24-7-4-6-23(16-24)38(3)25(41)8-5-15-37(2)21-13-14-21/h4,6-7,9-12,16-18,21H,13-15H2,1-3H3,(H2,32,34,35)(H,33,36,42).

What are the key properties of 4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 607.70 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 121403100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).