(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

C18H19F6N5O2 — CID 91169253

IUPAC(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
SMILESCc1cc(O)n(C[C@@H](N)CC(=O)N2CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C2)c1
InChIInChI=1S/C18H19F6N5O2/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/h4,6,10,30H,2-3,5,7-8,25H2,1H3/t10-/m0/s1
InChIKeyKPCFINUISCYGIF-JTQLQIEISA-N
MW451.37 g/mol
LogP2.63
Rot. Bonds4

About (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

(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 (PubChem CID 91169253) has the molecular formula C18H19F6N5O2 and a molecular weight of 451.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91169253
Molecular FormulaC18H19F6N5O2
Molecular Weight451.37 g/mol
Exact Mass451.14
IUPAC Name(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
SMILESCc1cc(O)n(C[C@@H](N)CC(=O)N2CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C2)c1
InChIInChI=1S/C18H19F6N5O2/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/h4,6,10,30H,2-3,5,7-8,25H2,1H3/t10-/m0/s1
InChIKeyKPCFINUISCYGIF-JTQLQIEISA-N
XLogP2.63
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
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-[(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
(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-(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-[(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-[(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
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
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-[(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
1-[2-amino-4-oxo-4-[2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride
CID 87479540

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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 (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?
The InChIKey is KPCFINUISCYGIF-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19F6N5O2/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/h4,6,10,30H,2-3,5,7-8,25H2,1H3/t10-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 451.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91169253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).