6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

C25H27F3N4O2 — CID 138750556

About 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750556) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 138750556
• Molecular Formula: C25H27F3N4O2
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.21
• IUPAC Name: 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cn(C34CCC(CC3)C4)c(=O)cc2n1
• InChI: InChI=1S/C25H27F3N4O2/c1-14(17-4-3-5-19(22(17)26)25(27,28)13-33)29-23-18-12-32(24-8-6-16(11-24)7-9-24)21(34)10-20(18)30-15(2)31-23/h3-5,10,12,14,16,33H,6-9,11,13H2,1-2H3,(H,29,30,31)/t14-,16?,24?/m1/s1
• InChIKey: HEYHLAZVGYNRDI-OUCSSDNDSA-N
• XLogP: 4.79
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750556) is 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cn(C34CCC(CC3)C4)c(=O)cc2n1.

What is the InChIKey of 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?

The InChIKey is HEYHLAZVGYNRDI-OUCSSDNDSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-14(17-4-3-5-19(22(17)26)25(27,28)13-33)29-23-18-12-32(24-8-6-16(11-24)7-9-24)21(34)10-20(18)30-15(2)31-23/h3-5,10,12,14,16,33H,6-9,11,13H2,1-2H3,(H,29,30,31)/t14-,16?,24?/m1/s1.

What are the key properties of 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?

6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 472.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).