4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one

C22H22F4N4O — CID 138751148

IUPAC4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c2cn(C3(C)CC3)c(=O)c(F)c2n1
InChIInChI=1S/C22H22F4N4O/c1-11(13-6-5-7-15(16(13)23)22(4,25)26)27-19-14-10-30(21(3)8-9-21)20(31)17(24)18(14)28-12(2)29-19/h5-7,10-11H,8-9H2,1-4H3,(H,27,28,29)/t11-/m1/s1
InChIKeyMXGIIWMIWNCVGR-LLVKDONJSA-N
MW434.44 g/mol
LogP5.17
Rot. Bonds5

About 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751148) has the molecular formula C22H22F4N4O and a molecular weight of 434.44 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID138751148
Molecular FormulaC22H22F4N4O
Molecular Weight434.44 g/mol
Exact Mass434.17
IUPAC Name4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c2cn(C3(C)CC3)c(=O)c(F)c2n1
InChIInChI=1S/C22H22F4N4O/c1-11(13-6-5-7-15(16(13)23)22(4,25)26)27-19-14-10-30(21(3)8-9-21)20(31)17(24)18(14)28-12(2)29-19/h5-7,10-11H,8-9H2,1-4H3,(H,27,28,29)/t11-/m1/s1
InChIKeyMXGIIWMIWNCVGR-LLVKDONJSA-N
XLogP5.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

7-[1-(4-fluorophenyl)cyclopropyl]-6-imino-13-methyl-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145977761
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-70
CID 138750577

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (CID 138751148) is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c2cn(C3(C)CC3)c(=O)c(F)c2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is MXGIIWMIWNCVGR-LLVKDONJSA-N. The full InChI is InChI=1S/C22H22F4N4O/c1-11(13-6-5-7-15(16(13)23)22(4,25)26)27-19-14-10-30(21(3)8-9-21)20(31)17(24)18(14)28-12(2)29-19/h5-7,10-11H,8-9H2,1-4H3,(H,27,28,29)/t11-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 434.44 g/mol, XLogP of 5.17, 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-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).