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

C22H22F4N4O — CID 138750997

IUPAC6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2C)c2cn(C3(C(F)F)CC3)c(=O)cc2n1
InChIInChI=1S/C22H22F4N4O/c1-11-14(5-4-6-15(11)19(23)24)12(2)27-20-16-10-30(22(7-8-22)21(25)26)18(31)9-17(16)28-13(3)29-20/h4-6,9-10,12,19,21H,7-8H2,1-3H3,(H,27,28,29)/t12-/m1/s1
InChIKeyOAENWTVDYYRWNW-GFCCVEGCSA-N
MW434.44 g/mol
LogP5.27
Rot. Bonds6

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

6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750997) has the molecular formula C22H22F4N4O and a molecular weight of 434.44 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138750997
Molecular FormulaC22H22F4N4O
Molecular Weight434.44 g/mol
Exact Mass434.17
IUPAC Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2C)c2cn(C3(C(F)F)CC3)c(=O)cc2n1
InChIInChI=1S/C22H22F4N4O/c1-11-14(5-4-6-15(11)19(23)24)12(2)27-20-16-10-30(22(7-8-22)21(25)26)18(31)9-17(16)28-13(3)29-20/h4-6,9-10,12,19,21H,7-8H2,1-3H3,(H,27,28,29)/t12-/m1/s1
InChIKeyOAENWTVDYYRWNW-GFCCVEGCSA-N
XLogP5.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10829487, Example I-40
CID 138750522
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 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750997) is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2C)c2cn(C3(C(F)F)CC3)c(=O)cc2n1.
What is the InChIKey of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is OAENWTVDYYRWNW-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22F4N4O/c1-11-14(5-4-6-15(11)19(23)24)12(2)27-20-16-10-30(22(7-8-22)21(25)26)18(31)9-17(16)28-13(3)29-20/h4-6,9-10,12,19,21H,7-8H2,1-3H3,(H,27,28,29)/t12-/m1/s1.
What are the key properties of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 434.44 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).