6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one

C21H22F2N4O3 — CID 142602109

IUPAC6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one
SMILESO=c1c2nc(-c3ccc(F)c(F)c3)ccc2ncn1C[C@@H](O)C[C@H]1NCCC[C@@H]1O
InChIInChI=1S/C21H22F2N4O3/c22-14-4-3-12(8-15(14)23)16-5-6-17-20(26-16)21(30)27(11-25-17)10-13(28)9-18-19(29)2-1-7-24-18/h3-6,8,11,13,18-19,24,28-29H,1-2,7,9-10H2/t13-,18+,19-/m0/s1
InChIKeyDFYADWRUSLTELA-BKTGTZMESA-N
MW416.43 g/mol
LogP1.60
Rot. Bonds5

About 6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one

6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one (PubChem CID 142602109) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one
PubChem CID142602109
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one
SMILESO=c1c2nc(-c3ccc(F)c(F)c3)ccc2ncn1C[C@@H](O)C[C@H]1NCCC[C@@H]1O
InChIInChI=1S/C21H22F2N4O3/c22-14-4-3-12(8-15(14)23)16-5-6-17-20(26-16)21(30)27(11-25-17)10-13(28)9-18-19(29)2-1-7-24-18/h3-6,8,11,13,18-19,24,28-29H,1-2,7,9-10H2/t13-,18+,19-/m0/s1
InChIKeyDFYADWRUSLTELA-BKTGTZMESA-N
XLogP1.60
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride
CID 157486151
6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one
CID 142602083
6-cyclopropyl-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one
CID 142602107
6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride
CID 159583169
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 54772245
3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-pyridin-3-ylpyrido[3,2-d]pyrimidin-4-one;trihydrochloride
CID 142602125
6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride
CID 161081269
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 158153150
(2R,3S)-2-[3-(4,5-dichlorobenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol
CID 126716029
(2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol
CID 126716041
3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one
CID 119045927
3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one
CID 101467130

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one (CID 142602109) is 6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one is O=c1c2nc(-c3ccc(F)c(F)c3)ccc2ncn1C[C@@H](O)C[C@H]1NCCC[C@@H]1O.
What is the InChIKey of 6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is DFYADWRUSLTELA-BKTGTZMESA-N. The full InChI is InChI=1S/C21H22F2N4O3/c22-14-4-3-12(8-15(14)23)16-5-6-17-20(26-16)21(30)27(11-25-17)10-13(28)9-18-19(29)2-1-7-24-18/h3-6,8,11,13,18-19,24,28-29H,1-2,7,9-10H2/t13-,18+,19-/m0/s1.
What are the key properties of 6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one?
6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 416.43 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 142602109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).