4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one

C23H24F4N4O2 — CID 155479410

About 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 155479410) has the molecular formula C23H24F4N4O2 and a molecular weight of 464.46 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 155479410
• Molecular Formula: C23H24F4N4O2
• Molecular Weight: 464.46 g/mol
• Exact Mass: 464.18
• IUPAC Name: 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one
• SMILES: C=C(F)CCn1cc2c(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)ncnc2cc1=O
• InChI: InChI=1S/C23H24F4N4O2/c1-13(24)8-9-31-11-16-18(10-19(31)32)28-12-29-21(16)30-14(2)15-6-5-7-17(20(15)25)23(26,27)22(3,4)33/h5-7,10-12,14,33H,1,8-9H2,2-4H3,(H,28,29,30)/t14-/m1/s1
• InChIKey: ZVRGXFQLGXHVNI-CQSZACIVSA-N
• XLogP: 4.84
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.46
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one (CID 155479410) is 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one is C=C(F)CCn1cc2c(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)ncnc2cc1=O.

What is the InChIKey of 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one?

The InChIKey is ZVRGXFQLGXHVNI-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24F4N4O2/c1-13(24)8-9-31-11-16-18(10-19(31)32)28-12-29-21(16)30-14(2)15-6-5-7-17(20(15)25)23(26,27)22(3,4)33/h5-7,10-12,14,33H,1,8-9H2,2-4H3,(H,28,29,30)/t14-/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one?

4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 464.46 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155479410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).