5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one

C27H20F2N8OS — CID 52932236

About 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one

5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 52932236) has the molecular formula C27H20F2N8OS and a molecular weight of 542.58 g/mol. Its IUPAC name is 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 52932236
• Molecular Formula: C27H20F2N8OS
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.14
• IUPAC Name: 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one
• SMILES: C[C@@H](c1ccc(F)c(F)c1)n1cnc2ccnc(NCc3ccc(-c4cc5c(N)ncnc5cn4)s3)c2c1=O
• InChI: InChI=1S/C27H20F2N8OS/c1-14(15-2-4-18(28)19(29)8-15)37-13-36-20-6-7-31-26(24(20)27(37)38)33-10-16-3-5-23(39-16)21-9-17-22(11-32-21)34-12-35-25(17)30/h2-9,11-14H,10H2,1H3,(H,31,33)(H2,30,34,35)/t14-/m0/s1
• InChIKey: JRUQHYJQGRDKKM-AWEZNQCLSA-N
• XLogP: 4.94
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one (CID 52932236) is 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one is C[C@@H](c1ccc(F)c(F)c1)n1cnc2ccnc(NCc3ccc(-c4cc5c(N)ncnc5cn4)s3)c2c1=O.

What is the InChIKey of 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is JRUQHYJQGRDKKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H20F2N8OS/c1-14(15-2-4-18(28)19(29)8-15)37-13-36-20-6-7-31-26(24(20)27(37)38)33-10-16-3-5-23(39-16)21-9-17-22(11-32-21)34-12-35-25(17)30/h2-9,11-14H,10H2,1H3,(H,31,33)(H2,30,34,35)/t14-/m0/s1.

What are the key properties of 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one?

5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 542.58 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 52932236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).