6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one

C22H20ClN5O2 — CID 156891926

IUPAC6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cc(-c2nc(-c3ccc(Cl)cc3)cc3c(=O)n([C@H]4CC[C@@H](O)C4)cnc23)cn1
InChIInChI=1S/C22H20ClN5O2/c1-27-11-14(10-25-27)20-21-18(9-19(26-20)13-2-4-15(23)5-3-13)22(30)28(12-24-21)16-6-7-17(29)8-16/h2-5,9-12,16-17,29H,6-8H2,1H3/t16-,17+/m0/s1
InChIKeyCQKLHCBALKUKEX-DLBZAZTESA-N
MW421.89 g/mol
LogP3.60
Rot. Bonds3

About 6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one (PubChem CID 156891926) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
PubChem CID156891926
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cc(-c2nc(-c3ccc(Cl)cc3)cc3c(=O)n([C@H]4CC[C@@H](O)C4)cnc23)cn1
InChIInChI=1S/C22H20ClN5O2/c1-27-11-14(10-25-27)20-21-18(9-19(26-20)13-2-4-15(23)5-3-13)22(30)28(12-24-21)16-6-7-17(29)8-16/h2-5,9-12,16-17,29H,6-8H2,1H3/t16-,17+/m0/s1
InChIKeyCQKLHCBALKUKEX-DLBZAZTESA-N
XLogP3.60
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-(3-hydroxycyclopentyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one
CID 166803697
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-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
CID 169054287
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-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one
CID 170214984
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
5-(4-chlorophenyl)-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonyl chloride
CID 163253537
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
[2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite
CID 170216779
5-(4-chlorophenyl)-1-methyl-7-(1-methylpyrazol-4-yl)imidazo[4,5-c]pyridin-4-one
CID 118426614

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one (CID 156891926) is 6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one is Cn1cc(-c2nc(-c3ccc(Cl)cc3)cc3c(=O)n([C@H]4CC[C@@H](O)C4)cnc23)cn1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CQKLHCBALKUKEX-DLBZAZTESA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-27-11-14(10-25-27)20-21-18(9-19(26-20)13-2-4-15(23)5-3-13)22(30)28(12-24-21)16-6-7-17(29)8-16/h2-5,9-12,16-17,29H,6-8H2,1H3/t16-,17+/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 421.89 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 156891926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).