6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride

C21H22Cl2F2N4O3 — CID 157486151

IUPAC6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride
SMILESCl.Cl.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccc(-c3ccc(F)c(F)c3)nc2c1=O
InChIInChI=1S/C21H20F2N4O3.2ClH/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;;/h3-6,8,11,18-19,24,29H,1-2,7,9-10H2;2*1H/t18-,19+;;/m1../s1
InChIKeyNZGGRTZVHWENDE-QNCHGCKQSA-N
MW487.33 g/mol
LogP2.65
Rot. Bonds5

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

6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride (PubChem CID 157486151) has the molecular formula C21H22Cl2F2N4O3 and a molecular weight of 487.33 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride
PubChem CID157486151
Molecular FormulaC21H22Cl2F2N4O3
Molecular Weight487.33 g/mol
Exact Mass486.10
IUPAC Name6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride
SMILESCl.Cl.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccc(-c3ccc(F)c(F)c3)nc2c1=O
InChIInChI=1S/C21H20F2N4O3.2ClH/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;;/h3-6,8,11,18-19,24,29H,1-2,7,9-10H2;2*1H/t18-,19+;;/m1../s1
InChIKeyNZGGRTZVHWENDE-QNCHGCKQSA-N
XLogP2.65
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-pyridin-3-ylpyrido[3,2-d]pyrimidin-4-one;trihydrochloride
CID 142602125
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
3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 11208839
3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide
CID 67873969
3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-4-oxoquinazoline-6-carbonitrile
CID 14233671
1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one
CID 126716140
6,7-dibromo-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 160595097
5-fluoro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 24991320
7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide
CID 14233667
3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide
CID 19856595
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-imidazo[4,5-b]pyridin-3-ylpropan-2-one
CID 126716045

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride?
The IUPAC name of 6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride (CID 157486151) is 6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride.
What is the SMILES notation for 6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride?
The canonical SMILES for 6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride is Cl.Cl.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccc(-c3ccc(F)c(F)c3)nc2c1=O.
What is the InChIKey of 6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride?
The InChIKey is NZGGRTZVHWENDE-QNCHGCKQSA-N. The full InChI is InChI=1S/C21H20F2N4O3.2ClH/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;;/h3-6,8,11,18-19,24,29H,1-2,7,9-10H2;2*1H/t18-,19+;;/m1../s1.
What are the key properties of 6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride?
6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride has a molecular weight of 487.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]pyrido[3,2-d]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 157486151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).