6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one

C24H26F4N4O2 — CID 138750600

About 6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one

6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750600) has the molecular formula C24H26F4N4O2 and a molecular weight of 478.49 g/mol. Its IUPAC name is 6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 138750600
• Molecular Formula: C24H26F4N4O2
• Molecular Weight: 478.49 g/mol
• Exact Mass: 478.20
• IUPAC Name: 6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one
• SMILES: C=C(CC)n1cc2c(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)nc(C)nc2c(F)c1=O
• InChI: InChI=1S/C24H26F4N4O2/c1-7-12(2)32-11-16-20(19(26)22(32)33)30-14(4)31-21(16)29-13(3)15-9-8-10-17(18(15)25)24(27,28)23(5,6)34/h8-11,13,34H,2,7H2,1,3-6H3,(H,29,30,31)/t13-/m1/s1
• InChIKey: GAHFYZIFBKNCMB-CYBMUJFWSA-N
• XLogP: 5.29
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.49
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750600) is 6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one is C=C(CC)n1cc2c(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)nc(C)nc2c(F)c1=O.

What is the InChIKey of 6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?

The InChIKey is GAHFYZIFBKNCMB-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H26F4N4O2/c1-7-12(2)32-11-16-20(19(26)22(32)33)30-14(4)31-21(16)29-13(3)15-9-8-10-17(18(15)25)24(27,28)23(5,6)34/h8-11,13,34H,2,7H2,1,3-6H3,(H,29,30,31)/t13-/m1/s1.

What are the key properties of 6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one?

6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 478.49 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-but-1-en-2-yl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).