6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one

C22H21F3N4O — CID 155479450

IUPAC6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1c(=O)n(C23CC(C2)C3)cc2c(N[C@@H](C)c3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C22H21F3N4O/c1-11-18-16(9-29(21(11)30)22-6-13(7-22)8-22)20(27-10-26-18)28-12(2)14-4-3-5-15(17(14)23)19(24)25/h3-5,9-10,12-13,19H,6-8H2,1-2H3,(H,26,27,28)/t12-,13?,22?/m0/s1
InChIKeyCAAUVYVMRBTGNN-RKMNEVLWSA-N
MW414.43 g/mol
LogP4.86
Rot. Bonds5

About 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one

6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 155479450) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID155479450
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1c(=O)n(C23CC(C2)C3)cc2c(N[C@@H](C)c3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C22H21F3N4O/c1-11-18-16(9-29(21(11)30)22-6-13(7-22)8-22)20(27-10-26-18)28-12(2)14-4-3-5-15(17(14)23)19(24)25/h3-5,9-10,12-13,19H,6-8H2,1-2H3,(H,26,27,28)/t12-,13?,22?/m0/s1
InChIKeyCAAUVYVMRBTGNN-RKMNEVLWSA-N
XLogP4.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-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[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one (CID 155479450) is 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one is Cc1c(=O)n(C23CC(C2)C3)cc2c(N[C@@H](C)c3cccc(C(F)F)c3F)ncnc12.
What is the InChIKey of 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is CAAUVYVMRBTGNN-RKMNEVLWSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-11-18-16(9-29(21(11)30)22-6-13(7-22)8-22)20(27-10-26-18)28-12(2)14-4-3-5-15(17(14)23)19(24)25/h3-5,9-10,12-13,19H,6-8H2,1-2H3,(H,26,27,28)/t12-,13?,22?/m0/s1.
What are the key properties of 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one?
6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 414.43 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155479450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).