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

C21H24F3N5O2S — CID 143301882

IUPAC1-[(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
SMILESN[C@@H](CC(=O)N1CCc2c(nc(-c3ccsc3)nc2C(F)(F)F)C1)CN1CCCCC1=O
InChIInChI=1S/C21H24F3N5O2S/c22-21(23,24)19-15-4-7-29(11-16(15)26-20(27-19)13-5-8-32-12-13)18(31)9-14(25)10-28-6-2-1-3-17(28)30/h5,8,12,14H,1-4,6-7,9-11,25H2/t14-/m0/s1
InChIKeyLMNLBIWAKXCILI-AWEZNQCLSA-N
MW467.52 g/mol
LogP2.84
Rot. Bonds5

About 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

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 (PubChem CID 143301882) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID143301882
Molecular FormulaC21H24F3N5O2S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC Name1-[(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
SMILESN[C@@H](CC(=O)N1CCc2c(nc(-c3ccsc3)nc2C(F)(F)F)C1)CN1CCCCC1=O
InChIInChI=1S/C21H24F3N5O2S/c22-21(23,24)19-15-4-7-29(11-16(15)26-20(27-19)13-5-8-32-12-13)18(31)9-14(25)10-28-6-2-1-3-17(28)30/h5,8,12,14H,1-4,6-7,9-11,25H2/t14-/m0/s1
InChIKeyLMNLBIWAKXCILI-AWEZNQCLSA-N
XLogP2.84
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@@H](CC(=O)N1CCc2c(nc(-c3ccsc3)nc2C(F)(F)F)C1)CN1CCCCC1=O.
What is the InChIKey of 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?
The InChIKey is LMNLBIWAKXCILI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c22-21(23,24)19-15-4-7-29(11-16(15)26-20(27-19)13-5-8-32-12-13)18(31)9-14(25)10-28-6-2-1-3-17(28)30/h5,8,12,14H,1-4,6-7,9-11,25H2/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 467.52 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143301882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).