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

C24H25F3N4O — CID 138750523

IUPAC6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C34CCC(CC3)C4)c(=O)cc2n1
InChIInChI=1S/C24H25F3N4O/c1-13(16-4-3-5-17(21(16)25)22(26)27)28-23-18-12-31(24-8-6-15(11-24)7-9-24)20(32)10-19(18)29-14(2)30-23/h3-5,10,12-13,15,22H,6-9,11H2,1-2H3,(H,28,29,30)/t13-,15?,24?/m1/s1
InChIKeyBKDXPAAVRWPDPX-QYMSDJBWSA-N
MW442.49 g/mol
LogP5.64
Rot. Bonds5

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

6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750523) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138750523
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C34CCC(CC3)C4)c(=O)cc2n1
InChIInChI=1S/C24H25F3N4O/c1-13(16-4-3-5-17(21(16)25)22(26)27)28-23-18-12-31(24-8-6-15(11-24)7-9-24)20(32)10-19(18)29-14(2)30-23/h3-5,10,12-13,15,22H,6-9,11H2,1-2H3,(H,28,29,30)/t13-,15?,24?/m1/s1
InChIKeyBKDXPAAVRWPDPX-QYMSDJBWSA-N
XLogP5.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(difluoromethyl)-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-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750523) is 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C34CCC(CC3)C4)c(=O)cc2n1.
What is the InChIKey of 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is BKDXPAAVRWPDPX-QYMSDJBWSA-N. The full InChI is InChI=1S/C24H25F3N4O/c1-13(16-4-3-5-17(21(16)25)22(26)27)28-23-18-12-31(24-8-6-15(11-24)7-9-24)20(32)10-19(18)29-14(2)30-23/h3-5,10,12-13,15,22H,6-9,11H2,1-2H3,(H,28,29,30)/t13-,15?,24?/m1/s1.
What are the key properties of 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 442.49 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).