6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one

C15H14ClN5O3 — CID 169054287

IUPAC6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cc(-c2nc(Cl)cc3c(=O)n([C@@H]4COC[C@@H]4O)cnc23)cn1
InChIInChI=1S/C15H14ClN5O3/c1-20-4-8(3-18-20)13-14-9(2-12(16)19-13)15(23)21(7-17-14)10-5-24-6-11(10)22/h2-4,7,10-11,22H,5-6H2,1H3/t10-,11+/m1/s1
InChIKeyWWNXZMIPQFUJEG-MNOVXSKESA-N
MW347.76 g/mol
LogP0.78
Rot. Bonds2

About 6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one

6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one (PubChem CID 169054287) has the molecular formula C15H14ClN5O3 and a molecular weight of 347.76 g/mol. Its IUPAC name is 6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
PubChem CID169054287
Molecular FormulaC15H14ClN5O3
Molecular Weight347.76 g/mol
Exact Mass347.08
IUPAC Name6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cc(-c2nc(Cl)cc3c(=O)n([C@@H]4COC[C@@H]4O)cnc23)cn1
InChIInChI=1S/C15H14ClN5O3/c1-20-4-8(3-18-20)13-14-9(2-12(16)19-13)15(23)21(7-17-14)10-5-24-6-11(10)22/h2-4,7,10-11,22H,5-6H2,1H3/t10-,11+/m1/s1
InChIKeyWWNXZMIPQFUJEG-MNOVXSKESA-N
XLogP0.78
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(3R,4S)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)pyrido[3,4-d]pyrimidin-4-one
CID 170215048
3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one
CID 170215033
6-(4-chlorophenyl)-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(5-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
CID 170356166
6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
CID 156891926
3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one
CID 170215027
3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one
CID 156891904
6-(4-chlorophenyl)-3-(3-hydroxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
CID 156891920
8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 159786853
8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
CID 170215002
6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75598971
2-chloro-9-methyl-6-(1-methylpyrazol-4-yl)purine
CID 163719459
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one
CID 130407343

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one (CID 169054287) is 6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one is Cn1cc(-c2nc(Cl)cc3c(=O)n([C@@H]4COC[C@@H]4O)cnc23)cn1.
What is the InChIKey of 6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is WWNXZMIPQFUJEG-MNOVXSKESA-N. The full InChI is InChI=1S/C15H14ClN5O3/c1-20-4-8(3-18-20)13-14-9(2-12(16)19-13)15(23)21(7-17-14)10-5-24-6-11(10)22/h2-4,7,10-11,22H,5-6H2,1H3/t10-,11+/m1/s1.
What are the key properties of 6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 347.76 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 169054287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).