4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one

C23H21F3N4O2 — CID 165386721

IUPAC4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESC#C[C@@H](Nc1ncnc2cc(=O)n(C3CCOCC3)cc12)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C23H21F3N4O2/c1-3-19(16-5-4-6-18(14(16)2)23(24,25)26)29-22-17-12-30(15-7-9-32-10-8-15)21(31)11-20(17)27-13-28-22/h1,4-6,11-13,15,19H,7-10H2,2H3,(H,27,28,29)/t19-/m1/s1
InChIKeyQELFJLAXAKGKTN-LJQANCHMSA-N
MW442.44 g/mol
LogP4.26
Rot. Bonds4

About 4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 165386721) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID165386721
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESC#C[C@@H](Nc1ncnc2cc(=O)n(C3CCOCC3)cc12)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C23H21F3N4O2/c1-3-19(16-5-4-6-18(14(16)2)23(24,25)26)29-22-17-12-30(15-7-9-32-10-8-15)21(31)11-20(17)27-13-28-22/h1,4-6,11-13,15,19H,7-10H2,2H3,(H,27,28,29)/t19-/m1/s1
InChIKeyQELFJLAXAKGKTN-LJQANCHMSA-N
XLogP4.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
CID 165398624
2-[5-(1,3-dioxolan-2-yl)-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]propanedioic acid
CID 174240778
2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrimidin-4-yl]propanedioic acid
CID 174240776
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 165386640
N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 175949853
4-[1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynylamino]-2-methyl-6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-one
CID 165398625
6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138750575
N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide
CID 169321627
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid
CID 175275034
4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 169126870
4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 169321667
3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid
CID 170311747

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one (CID 165386721) is 4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one is C#C[C@@H](Nc1ncnc2cc(=O)n(C3CCOCC3)cc12)c1cccc(C(F)(F)F)c1C.
What is the InChIKey of 4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is QELFJLAXAKGKTN-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-3-19(16-5-4-6-18(14(16)2)23(24,25)26)29-22-17-12-30(15-7-9-32-10-8-15)21(31)11-20(17)27-13-28-22/h1,4-6,11-13,15,19H,7-10H2,2H3,(H,27,28,29)/t19-/m1/s1.
What are the key properties of 4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 442.44 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 165386721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).