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

C21H20F4N4O — CID 138750775

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3CC(F)C3)c(=O)cc2n1
InChIInChI=1S/C21H20F4N4O/c1-10(14-4-3-5-15(19(14)23)20(24)25)26-21-16-9-29(13-6-12(22)7-13)18(30)8-17(16)27-11(2)28-21/h3-5,8-10,12-13,20H,6-7H2,1-2H3,(H,26,27,28)/t10-,12?,13?/m1/s1
InChIKeyIFWWCAXIGLYBCF-QFWMXSHPSA-N
MW420.41 g/mol
LogP5.02
Rot. Bonds5

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750775) has the molecular formula C21H20F4N4O and a molecular weight of 420.41 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138750775
Molecular FormulaC21H20F4N4O
Molecular Weight420.41 g/mol
Exact Mass420.16
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3CC(F)C3)c(=O)cc2n1
InChIInChI=1S/C21H20F4N4O/c1-10(14-4-3-5-15(19(14)23)20(24)25)26-21-16-9-29(13-6-12(22)7-13)18(30)8-17(16)27-11(2)28-21/h3-5,8-10,12-13,20H,6-7H2,1-2H3,(H,26,27,28)/t10-,12?,13?/m1/s1
InChIKeyIFWWCAXIGLYBCF-QFWMXSHPSA-N
XLogP5.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-benzyl-6-imino-2-oxo-N-[(1S)-1-phenylethyl]-12-(trifluoromethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145965189
US10829487, Example I-19
CID 138750523
US10829487, Example I-36
CID 138750559
US10829487, Example I-97
CID 138750561
US10829487, Example I-32
CID 138750566
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-72
CID 138750571
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573
US10829487, Example I-43
CID 138750575
US10829487, Example I-70
CID 138750577

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750775) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3CC(F)C3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is IFWWCAXIGLYBCF-QFWMXSHPSA-N. The full InChI is InChI=1S/C21H20F4N4O/c1-10(14-4-3-5-15(19(14)23)20(24)25)26-21-16-9-29(13-6-12(22)7-13)18(30)8-17(16)27-11(2)28-21/h3-5,8-10,12-13,20H,6-7H2,1-2H3,(H,26,27,28)/t10-,12?,13?/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 420.41 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).