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

C18H21F6N5O2 — CID 59774462

IUPAC1-[(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
SMILESCC1CC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C2)C1
InChIInChI=1S/C18H21F6N5O2/c1-9-4-13(30)29(6-9)7-10(25)5-14(31)28-3-2-11-12(8-28)26-16(18(22,23)24)27-15(11)17(19,20)21/h9-10H,2-8,25H2,1H3/t9?,10-/m0/s1
InChIKeyZMPFHXPPJZBLHB-AXDSSHIGSA-N
MW453.39 g/mol
LogP1.98
Rot. Bonds4

About 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

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 (PubChem CID 59774462) has the molecular formula C18H21F6N5O2 and a molecular weight of 453.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID59774462
Molecular FormulaC18H21F6N5O2
Molecular Weight453.39 g/mol
Exact Mass453.16
IUPAC Name1-[(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
SMILESCC1CC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C2)C1
InChIInChI=1S/C18H21F6N5O2/c1-9-4-13(30)29(6-9)7-10(25)5-14(31)28-3-2-11-12(8-28)26-16(18(22,23)24)27-15(11)17(19,20)21/h9-10H,2-8,25H2,1H3/t9?,10-/m0/s1
InChIKeyZMPFHXPPJZBLHB-AXDSSHIGSA-N
XLogP1.98
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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
(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-[(2R)-2-amino-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
CID 66969213
(3S)-3-amino-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(2-hydroxy-4-methylpyrrol-1-yl)butan-1-one
CID 91169253
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
(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-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-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one
CID 11953056
1-[(2S)-2-amino-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one
CID 59774447
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-[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
1-[(2R)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride
CID 87480917

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C2)C1.
What is the InChIKey of 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?
The InChIKey is ZMPFHXPPJZBLHB-AXDSSHIGSA-N. The full InChI is InChI=1S/C18H21F6N5O2/c1-9-4-13(30)29(6-9)7-10(25)5-14(31)28-3-2-11-12(8-28)26-16(18(22,23)24)27-15(11)17(19,20)21/h9-10H,2-8,25H2,1H3/t9?,10-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 453.39 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59774462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).