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

C26H29F4N5O2 — CID 167513927

IUPAC4-[[(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
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3(CF)CC3)c(=O)c(N3CCOC[C@H]3C)c2n1
InChIInChI=1S/C26H29F4N5O2/c1-14-12-37-10-9-34(14)22-21-19(11-35(25(22)36)26(13-27)7-8-26)24(33-16(3)32-21)31-15(2)17-5-4-6-18(20(17)28)23(29)30/h4-6,11,14-15,23H,7-10,12-13H2,1-3H3,(H,31,32,33)/t14-,15-/m1/s1
InChIKeyXUCDKZAZDFGNPR-HUUCEWRRSA-N
MW519.54 g/mol
LogP5.03
Rot. Bonds7

About 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

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 (PubChem CID 167513927) has the molecular formula C26H29F4N5O2 and a molecular weight of 519.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID167513927
Molecular FormulaC26H29F4N5O2
Molecular Weight519.54 g/mol
Exact Mass519.23
IUPAC Name4-[[(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
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3(CF)CC3)c(=O)c(N3CCOC[C@H]3C)c2n1
InChIInChI=1S/C26H29F4N5O2/c1-14-12-37-10-9-34(14)22-21-19(11-35(25(22)36)26(13-27)7-8-26)24(33-16(3)32-21)31-15(2)17-5-4-6-18(20(17)28)23(29)30/h4-6,11,14-15,23H,7-10,12-13H2,1-3H3,(H,31,32,33)/t14-,15-/m1/s1
InChIKeyXUCDKZAZDFGNPR-HUUCEWRRSA-N
XLogP5.03
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 171362562
2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile
CID 167513974
[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 176827447
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 155431479
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine
CID 162383597
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
1-[(2R,4S)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]-2-fluoroethanone
CID 166889588
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one
CID 164555202
8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 164555148
1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone
CID 166889818

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3(CF)CC3)c(=O)c(N3CCOC[C@H]3C)c2n1.
What is the InChIKey of 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?
The InChIKey is XUCDKZAZDFGNPR-HUUCEWRRSA-N. The full InChI is InChI=1S/C26H29F4N5O2/c1-14-12-37-10-9-34(14)22-21-19(11-35(25(22)36)26(13-27)7-8-26)24(33-16(3)32-21)31-15(2)17-5-4-6-18(20(17)28)23(29)30/h4-6,11,14-15,23H,7-10,12-13H2,1-3H3,(H,31,32,33)/t14-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 519.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167513927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).