6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

C26H29F3N4O2 — CID 138751034

About 6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751034) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 6-(1-bicyclo[2.2.2]octanyl)-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[2.2.2]octanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 138751034
• Molecular Formula: C26H29F3N4O2
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.22
• IUPAC Name: 6-(1-bicyclo[2.2.2]octanyl)-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)CC4)c(=O)cc2n1
• InChI: InChI=1S/C26H29F3N4O2/c1-15(18-4-3-5-20(23(18)27)26(28,29)14-34)30-24-19-13-33(22(35)12-21(19)31-16(2)32-24)25-9-6-17(7-10-25)8-11-25/h3-5,12-13,15,17,34H,6-11,14H2,1-2H3,(H,30,31,32)/t15-,17?,25?/m1/s1
• InChIKey: QXMGEIYPWDDQCX-SPKFROENSA-N
• XLogP: 5.18
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(1-bicyclo[2.2.2]octanyl)-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[2.2.2]octanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138751034) is 6-(1-bicyclo[2.2.2]octanyl)-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[2.2.2]octanyl)-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[2.2.2]octanyl)-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)CC4)c(=O)cc2n1.

What is the InChIKey of 6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?

The InChIKey is QXMGEIYPWDDQCX-SPKFROENSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-15(18-4-3-5-20(23(18)27)26(28,29)14-34)30-24-19-13-33(22(35)12-21(19)31-16(2)32-24)25-9-6-17(7-10-25)8-11-25/h3-5,12-13,15,17,34H,6-11,14H2,1-2H3,(H,30,31,32)/t15-,17?,25?/m1/s1.

What are the key properties of 6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?

6-(1-bicyclo[2.2.2]octanyl)-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 486.54 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-bicyclo[2.2.2]octanyl)-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 138751034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).