2-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide

C27H21F4N7OS — CID 52932502

About 2-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide

2-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 52932502) has the molecular formula C27H21F4N7OS and a molecular weight of 567.57 g/mol. Its IUPAC name is 2-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 52932502
• Molecular Formula: C27H21F4N7OS
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.15
• IUPAC Name: 2-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1cc(C(F)(F)F)cnc1NCc1ccc(-c2cc3c(N)ncnc3cn2)s1)c1ccc(F)cc1
• InChI: InChI=1S/C27H21F4N7OS/c1-14(15-2-4-17(28)5-3-15)38-26(39)20-8-16(27(29,30)31)10-34-25(20)35-11-18-6-7-23(40-18)21-9-19-22(12-33-21)36-13-37-24(19)32/h2-10,12-14H,11H2,1H3,(H,34,35)(H,38,39)(H2,32,36,37)/t14-/m0/s1
• InChIKey: MCQJMJBQSJNNJG-AWEZNQCLSA-N
• XLogP: 5.99
• TPSA: 118.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of 2-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 52932502) is 2-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for 2-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for 2-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide is C[C@H](NC(=O)c1cc(C(F)(F)F)cnc1NCc1ccc(-c2cc3c(N)ncnc3cn2)s1)c1ccc(F)cc1.

What is the InChIKey of 2-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is MCQJMJBQSJNNJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H21F4N7OS/c1-14(15-2-4-17(28)5-3-15)38-26(39)20-8-16(27(29,30)31)10-34-25(20)35-11-18-6-7-23(40-18)21-9-19-22(12-33-21)36-13-37-24(19)32/h2-10,12-14H,11H2,1H3,(H,34,35)(H,38,39)(H2,32,36,37)/t14-/m0/s1.

What are the key properties of 2-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide?

2-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 567.57 g/mol, XLogP of 5.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 52932502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).