3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one

C21H20N6O3 — CID 170215033

IUPAC3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc3c(=O)n([C@@H]4COC[C@@H]4O)cnc3c(-c3cnn(C)c3)n2)nc1
InChIInChI=1S/C21H20N6O3/c1-12-3-4-15(22-6-12)16-5-14-20(19(25-16)13-7-24-26(2)8-13)23-11-27(21(14)29)17-9-30-10-18(17)28/h3-8,11,17-18,28H,9-10H2,1-2H3/t17-,18+/m1/s1
InChIKeyWXZSFPAFNDDFML-MSOLQXFVSA-N
MW404.43 g/mol
LogP1.49
Rot. Bonds3

About 3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one

3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170215033) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one
PubChem CID170215033
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc3c(=O)n([C@@H]4COC[C@@H]4O)cnc3c(-c3cnn(C)c3)n2)nc1
InChIInChI=1S/C21H20N6O3/c1-12-3-4-15(22-6-12)16-5-14-20(19(25-16)13-7-24-26(2)8-13)23-11-27(21(14)29)17-9-30-10-18(17)28/h3-8,11,17-18,28H,9-10H2,1-2H3/t17-,18+/m1/s1
InChIKeyWXZSFPAFNDDFML-MSOLQXFVSA-N
XLogP1.49
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 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) is 3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one is Cc1ccc(-c2cc3c(=O)n([C@@H]4COC[C@@H]4O)cnc3c(-c3cnn(C)c3)n2)nc1.
What is the InChIKey of 3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is WXZSFPAFNDDFML-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-12-3-4-15(22-6-12)16-5-14-20(19(25-16)13-7-24-26(2)8-13)23-11-27(21(14)29)17-9-30-10-18(17)28/h3-8,11,17-18,28H,9-10H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one?
3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 404.43 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170215033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).