1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione

C22H24F3N5O3S — CID 59550099

IUPAC1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione
SMILESCC1CCC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(-c4cccs4)nc3C(F)(F)F)C2)C1=O
InChIInChI=1S/C22H24F3N5O3S/c1-12-4-5-17(31)30(21(12)33)10-13(26)9-18(32)29-7-6-14-15(11-29)27-20(16-3-2-8-34-16)28-19(14)22(23,24)25/h2-3,8,12-13H,4-7,9-11,26H2,1H3/t12?,13-/m0/s1
InChIKeyONCYIFKJOZNHEY-ABLWVSNPSA-N
MW495.53 g/mol
LogP2.61
Rot. Bonds5

About 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione

1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione (PubChem CID 59550099) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione
PubChem CID59550099
Molecular FormulaC22H24F3N5O3S
Molecular Weight495.53 g/mol
Exact Mass495.16
IUPAC Name1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione
SMILESCC1CCC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(-c4cccs4)nc3C(F)(F)F)C2)C1=O
InChIInChI=1S/C22H24F3N5O3S/c1-12-4-5-17(31)30(21(12)33)10-13(26)9-18(32)29-7-6-14-15(11-29)27-20(16-3-2-8-34-16)28-19(14)22(23,24)25/h2-3,8,12-13H,4-7,9-11,26H2,1H3/t12?,13-/m0/s1
InChIKeyONCYIFKJOZNHEY-ABLWVSNPSA-N
XLogP2.61
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione?
The IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione (CID 59550099) is 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione.
What is the SMILES notation for 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione?
The canonical SMILES for 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione is CC1CCC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(-c4cccs4)nc3C(F)(F)F)C2)C1=O.
What is the InChIKey of 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione?
The InChIKey is ONCYIFKJOZNHEY-ABLWVSNPSA-N. The full InChI is InChI=1S/C22H24F3N5O3S/c1-12-4-5-17(31)30(21(12)33)10-13(26)9-18(32)29-7-6-14-15(11-29)27-20(16-3-2-8-34-16)28-19(14)22(23,24)25/h2-3,8,12-13H,4-7,9-11,26H2,1H3/t12?,13-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione?
1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione has a molecular weight of 495.53 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-3-methylpiperidine-2,6-dione is sourced from PubChem (CID 59550099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).