4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one

C23H24F5N5O3 — CID 68641470

IUPAC4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one
SMILESCC1CN(C[C@@H](N)CC(=O)N2CCc3c(nc(-c4ccc(F)c(F)c4)nc3C(F)(F)F)C2)C(=O)CO1
InChIInChI=1S/C23H24F5N5O3/c1-12-8-33(20(35)11-36-12)9-14(29)7-19(34)32-5-4-15-18(10-32)30-22(31-21(15)23(26,27)28)13-2-3-16(24)17(25)6-13/h2-3,6,12,14H,4-5,7-11,29H2,1H3/t12?,14-/m0/s1
InChIKeyQYTRYTQNQKXPRC-PYMCNQPYSA-N
MW513.47 g/mol
LogP2.29
Rot. Bonds5

About 4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one

4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one (PubChem CID 68641470) has the molecular formula C23H24F5N5O3 and a molecular weight of 513.47 g/mol. Its IUPAC name is 4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one.

Molecular Properties

Compound Name4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one
PubChem CID68641470
Molecular FormulaC23H24F5N5O3
Molecular Weight513.47 g/mol
Exact Mass513.18
IUPAC Name4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one
SMILESCC1CN(C[C@@H](N)CC(=O)N2CCc3c(nc(-c4ccc(F)c(F)c4)nc3C(F)(F)F)C2)C(=O)CO1
InChIInChI=1S/C23H24F5N5O3/c1-12-8-33(20(35)11-36-12)9-14(29)7-19(34)32-5-4-15-18(10-32)30-22(31-21(15)23(26,27)28)13-2-3-16(24)17(25)6-13/h2-3,6,12,14H,4-5,7-11,29H2,1H3/t12?,14-/m0/s1
InChIKeyQYTRYTQNQKXPRC-PYMCNQPYSA-N
XLogP2.29
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one with MolForge

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Related Compounds

4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one
CID 87219730
[1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
CID 91370658
N-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamate
CID 152750588
4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one
CID 68635799
1-[(2S)-2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
CID 59774457
(6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one
CID 143301900
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-4-methylpyrrolidin-2-one
CID 59774462
1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one
CID 66969236
1-[(2S)-2-amino-4-oxo-4-[2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one
CID 143301882
1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 74927606
(5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one
CID 87219667
1-[(2S)-2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride
CID 87481762

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one?
The IUPAC name of 4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one (CID 68641470) is 4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one.
What is the SMILES notation for 4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one?
The canonical SMILES for 4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one is CC1CN(C[C@@H](N)CC(=O)N2CCc3c(nc(-c4ccc(F)c(F)c4)nc3C(F)(F)F)C2)C(=O)CO1.
What is the InChIKey of 4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one?
The InChIKey is QYTRYTQNQKXPRC-PYMCNQPYSA-N. The full InChI is InChI=1S/C23H24F5N5O3/c1-12-8-33(20(35)11-36-12)9-14(29)7-19(34)32-5-4-15-18(10-32)30-22(31-21(15)23(26,27)28)13-2-3-16(24)17(25)6-13/h2-3,6,12,14H,4-5,7-11,29H2,1H3/t12?,14-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one?
4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one has a molecular weight of 513.47 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one is sourced from PubChem (CID 68641470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).