4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one

C25H28F3N5O2 — CID 138750796

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESC=C(CCN1CCOCC1)n1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2cc1=O
InChIInChI=1S/C25H28F3N5O2/c1-15(7-8-32-9-11-35-12-10-32)33-14-20-21(13-22(33)34)30-17(3)31-25(20)29-16(2)18-5-4-6-19(23(18)26)24(27)28/h4-6,13-14,16,24H,1,7-12H2,2-3H3,(H,29,30,31)/t16-/m1/s1
InChIKeyDKQTZXSBZIMEKQ-MRXNPFEDSA-N
MW487.53 g/mol
LogP4.54
Rot. Bonds8

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750796) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750796
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESC=C(CCN1CCOCC1)n1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2cc1=O
InChIInChI=1S/C25H28F3N5O2/c1-15(7-8-32-9-11-35-12-10-32)33-14-20-21(13-22(33)34)30-17(3)31-25(20)29-16(2)18-5-4-6-19(23(18)26)24(27)28/h4-6,13-14,16,24H,1,7-12H2,2-3H3,(H,29,30,31)/t16-/m1/s1
InChIKeyDKQTZXSBZIMEKQ-MRXNPFEDSA-N
XLogP4.54
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

N-Benzyl-2-imino-1-(3-(4-morpholinyl)propyl)-5-oxo-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 652204
N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677529
7-methyl-2-morpholin-4-yl-9-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one
CID 10021687
9-(Benzylamino)-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 10269329
7-Methyl-9-[(2-methylphenyl)methylamino]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 11428504
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-(morpholinomethyl)-4-oxo-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 54730635
N-[(4-fluorophenyl)methyl]-3-hydroxy-7-morpholino-4-oxo-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 54732406
7-methyl-2-morpholin-4-yl-9-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one
CID 59753763
7-Methyl-9-[(3-methylphenyl)methylamino]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 68547896
N-[(4-fluorophenyl)methyl]-6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 664382
7-[(4-fluorophenyl)methyl]-6-imino-11-methyl-N-[2-(morpholin-4-yl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3256325
1-(4-fluorobenzyl)-2-imino-N~3~-(2-morpholinoethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide
CID 3282038

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one (CID 138750796) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one is C=C(CCN1CCOCC1)n1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2cc1=O.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is DKQTZXSBZIMEKQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-15(7-8-32-9-11-35-12-10-32)33-14-20-21(13-22(33)34)30-17(3)31-25(20)29-16(2)18-5-4-6-19(23(18)26)24(27)28/h4-6,13-14,16,24H,1,7-12H2,2-3H3,(H,29,30,31)/t16-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 487.53 g/mol, XLogP of 4.54, 8 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]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).