3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one

C21H22N6O2 — CID 170214984

IUPAC3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc3c(=O)n(CC(C)(C)O)cnc3c(-c3cnn(C)c3)n2)cn1
InChIInChI=1S/C21H22N6O2/c1-13-5-6-14(8-22-13)17-7-16-19(18(25-17)15-9-24-26(4)10-15)23-12-27(20(16)28)11-21(2,3)29/h5-10,12,29H,11H2,1-4H3
InChIKeyAZUZTVKPYGPSLA-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.33
Rot. Bonds4

About 3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one

3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170214984) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one
PubChem CID170214984
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc3c(=O)n(CC(C)(C)O)cnc3c(-c3cnn(C)c3)n2)cn1
InChIInChI=1S/C21H22N6O2/c1-13-5-6-14(8-22-13)17-7-16-19(18(25-17)15-9-24-26(4)10-15)23-12-27(20(16)28)11-21(2,3)29/h5-10,12,29H,11H2,1-4H3
InChIKeyAZUZTVKPYGPSLA-UHFFFAOYSA-N
XLogP2.33
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
[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
6-(4-chlorophenyl)-3-(3-hydroxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
CID 156891920
6-chloro-3-(2-hydroxy-2-methylpropyl)-8-(1,2-thiazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
CID 169054296
6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
CID 156891926
3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one
CID 156891904
5-(3-ethyl-4-oxo-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-6-yl)pyridine-2-carboxylic acid
CID 170220230
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
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-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one
CID 170219523
8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
CID 166514518
3-(2-hydroxy-2-methylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 110896890

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one (CID 170214984) is 3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one is Cc1ccc(-c2cc3c(=O)n(CC(C)(C)O)cnc3c(-c3cnn(C)c3)n2)cn1.
What is the InChIKey of 3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is AZUZTVKPYGPSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-13-5-6-14(8-22-13)17-7-16-19(18(25-17)15-9-24-26(4)10-15)23-12-27(20(16)28)11-21(2,3)29/h5-10,12,29H,11H2,1-4H3.
What are the key properties of 3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one?
3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 390.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170214984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).