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

C19H18N6O3S — CID 170215048

IUPAC3-[(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
SMILESCc1ncc(-c2cc3c(=O)n([C@@H]4COC[C@H]4O)cnc3c(-c3cnn(C)c3)n2)s1
InChIInChI=1S/C19H18N6O3S/c1-10-20-5-16(29-10)13-3-12-18(17(23-13)11-4-22-24(2)6-11)21-9-25(19(12)27)14-7-28-8-15(14)26/h3-6,9,14-15,26H,7-8H2,1-2H3/t14-,15-/m1/s1
InChIKeyFVKZDMOZJQUNAY-HUUCEWRRSA-N
MW410.46 g/mol
LogP1.56
Rot. Bonds3

About 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

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 (PubChem CID 170215048) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID170215048
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name3-[(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
SMILESCc1ncc(-c2cc3c(=O)n([C@@H]4COC[C@H]4O)cnc3c(-c3cnn(C)c3)n2)s1
InChIInChI=1S/C19H18N6O3S/c1-10-20-5-16(29-10)13-3-12-18(17(23-13)11-4-22-24(2)6-11)21-9-25(19(12)27)14-7-28-8-15(14)26/h3-6,9,14-15,26H,7-8H2,1-2H3/t14-,15-/m1/s1
InChIKeyFVKZDMOZJQUNAY-HUUCEWRRSA-N
XLogP1.56
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[(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-[(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
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
3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one
CID 170214984
6-(4-chlorophenyl)-3-(3-hydroxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
CID 156891920
2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 175853389
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(-c2cc3c(=O)n([C@@H]4COC[C@H]4O)cnc3c(-c3cnn(C)c3)n2)s1.
What is the InChIKey of 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?
The InChIKey is FVKZDMOZJQUNAY-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H18N6O3S/c1-10-20-5-16(29-10)13-3-12-18(17(23-13)11-4-22-24(2)6-11)21-9-25(19(12)27)14-7-28-8-15(14)26/h3-6,9,14-15,26H,7-8H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 410.46 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170215048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).