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

C24H26F4N4O2 — CID 155479435

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

4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-8-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 155479435) has the molecular formula C24H26F4N4O2 and a molecular weight of 478.49 g/mol. Its IUPAC name is 4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-8-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-8-methylpyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 155479435
• Molecular Formula: C24H26F4N4O2
• Molecular Weight: 478.49 g/mol
• Exact Mass: 478.20
• IUPAC Name: 4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-8-methylpyrido[4,3-d]pyrimidin-7-one
• SMILES: C=C(CCF)n1cc2c(N[C@@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)ncnc2c(C)c1=O
• InChI: InChI=1S/C24H26F4N4O2/c1-13(9-10-25)32-11-17-20(14(2)22(32)33)29-12-30-21(17)31-15(3)16-7-6-8-18(19(16)26)24(27,28)23(4,5)34/h6-8,11-12,15,34H,1,9-10H2,2-5H3,(H,29,30,31)/t15-/m0/s1
• InChIKey: DUTCFHWPTMULKG-HNNXBMFYSA-N
• XLogP: 5.11
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.49
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-8-methylpyrido[4,3-d]pyrimidin-7-one (CID 155479435) is 4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-8-methylpyrido[4,3-d]pyrimidin-7-one.

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

The canonical SMILES for 4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-8-methylpyrido[4,3-d]pyrimidin-7-one is C=C(CCF)n1cc2c(N[C@@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)ncnc2c(C)c1=O.

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

The InChIKey is DUTCFHWPTMULKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26F4N4O2/c1-13(9-10-25)32-11-17-20(14(2)22(32)33)29-12-30-21(17)31-15(3)16-7-6-8-18(19(16)26)24(27,28)23(4,5)34/h6-8,11-12,15,34H,1,9-10H2,2-5H3,(H,29,30,31)/t15-/m0/s1.

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

4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-8-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 478.49 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-8-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155479435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).