9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one

C25H24N6O — CID 129140141

IUPAC9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCc1cccn1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C25H24N6O/c1-16(2)22-20(7-4-12-26-22)23-27-14-21-24(29-23)31(25(32)28-21)15-18-8-10-19(11-9-18)30-13-5-6-17(30)3/h4-14,16H,15H2,1-3H3,(H,28,32)
InChIKeyBLSDCZPNSZNPKF-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.45
Rot. Bonds5

About 9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one

9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (PubChem CID 129140141) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
PubChem CID129140141
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCc1cccn1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C25H24N6O/c1-16(2)22-20(7-4-12-26-22)23-27-14-21-24(29-23)31(25(32)28-21)15-18-8-10-19(11-9-18)30-13-5-6-17(30)3/h4-14,16H,15H2,1-3H3,(H,28,32)
InChIKeyBLSDCZPNSZNPKF-UHFFFAOYSA-N
XLogP4.45
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (CID 129140141) is 9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is Cc1cccn1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4C(C)C)nc32)cc1.
What is the InChIKey of 9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The InChIKey is BLSDCZPNSZNPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-16(2)22-20(7-4-12-26-22)23-27-14-21-24(29-23)31(25(32)28-21)15-18-8-10-19(11-9-18)30-13-5-6-17(30)3/h4-14,16H,15H2,1-3H3,(H,28,32).
What are the key properties of 9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one has a molecular weight of 424.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is sourced from PubChem (CID 129140141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).