3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride

C28H28ClF3N4O2 — CID 66689488

IUPAC3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride
SMILESCC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C)cc1)CC2.Cl
InChIInChI=1S/C28H27F3N4O2.ClH/c1-4-5-15-35-26(37)23-17-34(25(36)21-8-6-18(2)7-9-21)16-14-24(23)33-27(35)32-19(3)20-10-12-22(13-11-20)28(29,30)31;/h6-13,19H,14-17H2,1-3H3,(H,32,33);1H/t19-;/m0./s1
InChIKeyWFKSDNZTTYWNRW-FYZYNONXSA-N
MW545.01 g/mol
LogP5.39
Rot. Bonds5

About 3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride

3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride (PubChem CID 66689488) has the molecular formula C28H28ClF3N4O2 and a molecular weight of 545.01 g/mol. Its IUPAC name is 3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride
PubChem CID66689488
Molecular FormulaC28H28ClF3N4O2
Molecular Weight545.01 g/mol
Exact Mass544.19
IUPAC Name3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride
SMILESCC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C)cc1)CC2.Cl
InChIInChI=1S/C28H27F3N4O2.ClH/c1-4-5-15-35-26(37)23-17-34(25(36)21-8-6-18(2)7-9-21)16-14-24(23)33-27(35)32-19(3)20-10-12-22(13-11-20)28(29,30)31;/h6-13,19H,14-17H2,1-3H3,(H,32,33);1H/t19-;/m0./s1
InChIKeyWFKSDNZTTYWNRW-FYZYNONXSA-N
XLogP5.39
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.01
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride (CID 66689488) is 3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride is CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C)cc1)CC2.Cl.
What is the InChIKey of 3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride?
The InChIKey is WFKSDNZTTYWNRW-FYZYNONXSA-N. The full InChI is InChI=1S/C28H27F3N4O2.ClH/c1-4-5-15-35-26(37)23-17-34(25(36)21-8-6-18(2)7-9-21)16-14-24(23)33-27(35)32-19(3)20-10-12-22(13-11-20)28(29,30)31;/h6-13,19H,14-17H2,1-3H3,(H,32,33);1H/t19-;/m0./s1.
What are the key properties of 3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride?
3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride has a molecular weight of 545.01 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-6-(4-methylbenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 66689488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).