3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C21H21N7O2 — CID 135634945

IUPAC3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(OC(C)C)cc1)CC(=O)N2
InChIInChI=1S/C21H21N7O2/c1-11(2)30-14-6-4-13(5-7-14)15-8-16(29)26-20-17(15)12(3)27-28(20)21-18-19(23-9-22-18)24-10-25-21/h4-7,9-11,15H,8H2,1-3H3,(H,26,29)(H,22,23,24,25)
InChIKeyMZGBYYXCWRZACX-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.11
Rot. Bonds4

About 3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135634945) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135634945
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(OC(C)C)cc1)CC(=O)N2
InChIInChI=1S/C21H21N7O2/c1-11(2)30-14-6-4-13(5-7-14)15-8-16(29)26-20-17(15)12(3)27-28(20)21-18-19(23-9-22-18)24-10-25-21/h4-7,9-11,15H,8H2,1-3H3,(H,26,29)(H,22,23,24,25)
InChIKeyMZGBYYXCWRZACX-UHFFFAOYSA-N
XLogP3.11
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135634945) is 3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(OC(C)C)cc1)CC(=O)N2.
What is the InChIKey of 3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is MZGBYYXCWRZACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-11(2)30-14-6-4-13(5-7-14)15-8-16(29)26-20-17(15)12(3)27-28(20)21-18-19(23-9-22-18)24-10-25-21/h4-7,9-11,15H,8H2,1-3H3,(H,26,29)(H,22,23,24,25).
What are the key properties of 3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 403.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135634945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).