4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one

C22H22F4N4O — CID 138750828

IUPAC4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1c(=O)n(C2(CF)CC2)cc2c(N[C@H](C)c3cccc(C(C)(F)F)c3F)ncnc12
InChIInChI=1S/C22H22F4N4O/c1-12-18-15(9-30(20(12)31)22(10-23)7-8-22)19(28-11-27-18)29-13(2)14-5-4-6-16(17(14)24)21(3,25)26/h4-6,9,11,13H,7-8,10H2,1-3H3,(H,27,28,29)/t13-/m1/s1
InChIKeyHENSSECZGIFNLJ-CYBMUJFWSA-N
MW434.44 g/mol
LogP4.98
Rot. Bonds6

About 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750828) 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]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138750828
Molecular FormulaC22H22F4N4O
Molecular Weight434.44 g/mol
Exact Mass434.17
IUPAC Name4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1c(=O)n(C2(CF)CC2)cc2c(N[C@H](C)c3cccc(C(C)(F)F)c3F)ncnc12
InChIInChI=1S/C22H22F4N4O/c1-12-18-15(9-30(20(12)31)22(10-23)7-8-22)19(28-11-27-18)29-13(2)14-5-4-6-16(17(14)24)21(3,25)26/h4-6,9,11,13H,7-8,10H2,1-3H3,(H,27,28,29)/t13-/m1/s1
InChIKeyHENSSECZGIFNLJ-CYBMUJFWSA-N
XLogP4.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 138750782
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-one
CID 167513935
4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 170064968
4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 155431501
8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 175574590
8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
CID 138751159
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 165386640
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3R)-3-methylmorpholin-4-yl]pyrido[4,3-d]pyrimidin-7-one
CID 167513927
2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 138750700
6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 170428447
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750828) is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one is Cc1c(=O)n(C2(CF)CC2)cc2c(N[C@H](C)c3cccc(C(C)(F)F)c3F)ncnc12.
What is the InChIKey of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is HENSSECZGIFNLJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22F4N4O/c1-12-18-15(9-30(20(12)31)22(10-23)7-8-22)19(28-11-27-18)29-13(2)14-5-4-6-16(17(14)24)21(3,25)26/h4-6,9,11,13H,7-8,10H2,1-3H3,(H,27,28,29)/t13-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 434.44 g/mol, XLogP of 4.98, 6 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]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).