(5R)-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]-5-methylpiperidin-2-one

C22H26F3N5O2S — CID 11953012

IUPAC(5R)-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]-5-methylpiperidin-2-one
SMILESC[C@@H]1CCC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(-c4cccs4)nc3C(F)(F)F)C2)C1
InChIInChI=1S/C22H26F3N5O2S/c1-13-4-5-18(31)30(10-13)11-14(26)9-19(32)29-7-6-15-16(12-29)27-21(17-3-2-8-33-17)28-20(15)22(23,24)25/h2-3,8,13-14H,4-7,9-12,26H2,1H3/t13-,14+/m1/s1
InChIKeyHVKRQGSOVNNKQT-KGLIPLIRSA-N
MW481.54 g/mol
LogP3.08
Rot. Bonds5

About (5R)-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]-5-methylpiperidin-2-one

(5R)-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]-5-methylpiperidin-2-one (PubChem CID 11953012) has the molecular formula C22H26F3N5O2S and a molecular weight of 481.54 g/mol. Its IUPAC name is (5R)-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]-5-methylpiperidin-2-one.

Molecular Properties

Compound Name(5R)-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]-5-methylpiperidin-2-one
PubChem CID11953012
Molecular FormulaC22H26F3N5O2S
Molecular Weight481.54 g/mol
Exact Mass481.18
IUPAC Name(5R)-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]-5-methylpiperidin-2-one
SMILESC[C@@H]1CCC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(-c4cccs4)nc3C(F)(F)F)C2)C1
InChIInChI=1S/C22H26F3N5O2S/c1-13-4-5-18(31)30(10-13)11-14(26)9-19(32)29-7-6-15-16(12-29)27-21(17-3-2-8-33-17)28-20(15)22(23,24)25/h2-3,8,13-14H,4-7,9-12,26H2,1H3/t13-,14+/m1/s1
InChIKeyHVKRQGSOVNNKQT-KGLIPLIRSA-N
XLogP3.08
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R)-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]-5-methylpiperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-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]-5-methylpiperidin-2-one?
The IUPAC name of (5R)-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]-5-methylpiperidin-2-one (CID 11953012) is (5R)-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]-5-methylpiperidin-2-one.
What is the SMILES notation for (5R)-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]-5-methylpiperidin-2-one?
The canonical SMILES for (5R)-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]-5-methylpiperidin-2-one is C[C@@H]1CCC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(-c4cccs4)nc3C(F)(F)F)C2)C1.
What is the InChIKey of (5R)-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]-5-methylpiperidin-2-one?
The InChIKey is HVKRQGSOVNNKQT-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H26F3N5O2S/c1-13-4-5-18(31)30(10-13)11-14(26)9-19(32)29-7-6-15-16(12-29)27-21(17-3-2-8-33-17)28-20(15)22(23,24)25/h2-3,8,13-14H,4-7,9-12,26H2,1H3/t13-,14+/m1/s1.
What are the key properties of (5R)-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]-5-methylpiperidin-2-one?
(5R)-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]-5-methylpiperidin-2-one has a molecular weight of 481.54 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-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]-5-methylpiperidin-2-one is sourced from PubChem (CID 11953012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).