2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C28H22FN7OS — CID 75964501

About 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 75964501) has the molecular formula C28H22FN7OS and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
• PubChem CID: 75964501
• Molecular Formula: C28H22FN7OS
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.16
• IUPAC Name: 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
• SMILES: CC(NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)cc1
• InChI: InChI=1S/C28H22FN7OS/c1-16(18-2-5-20(29)6-3-18)36-28(37)23-10-17(12-30)13-32-27(23)33-14-21-7-9-25(38-21)19-4-8-24-22(11-19)26(31)35-15-34-24/h2-11,13,15-16H,14H2,1H3,(H,32,33)(H,36,37)(H2,31,34,35)
• InChIKey: XKRIJJJEQSFOBS-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 129.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 75964501) is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is CC(NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2ccc3ncnc(N)c3c2)s1)c1ccc(F)cc1.

What is the InChIKey of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The InChIKey is XKRIJJJEQSFOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN7OS/c1-16(18-2-5-20(29)6-3-18)36-28(37)23-10-17(12-30)13-32-27(23)33-14-21-7-9-25(38-21)19-4-8-24-22(11-19)26(31)35-15-34-24/h2-11,13,15-16H,14H2,1H3,(H,32,33)(H,36,37)(H2,31,34,35).

What are the key properties of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 75964501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).