7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one

C21H24N8O2 — CID 164903320

IUPAC7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
SMILESCc1cn(-c2cc(C)c(Nc3ncc4c(n3)n(C3CCOCC3)c(=O)n4C)cn2)cn1
InChIInChI=1S/C21H24N8O2/c1-13-8-18(28-11-14(2)24-12-28)22-9-16(13)25-20-23-10-17-19(26-20)29(21(30)27(17)3)15-4-6-31-7-5-15/h8-12,15H,4-7H2,1-3H3,(H,23,25,26)
InChIKeyPHUVNTIILHHPGM-UHFFFAOYSA-N
MW420.48 g/mol
LogP2.42
Rot. Bonds4

About 7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one

7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one (PubChem CID 164903320) has the molecular formula C21H24N8O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one.

Molecular Properties

Compound Name7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
PubChem CID164903320
Molecular FormulaC21H24N8O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
SMILESCc1cn(-c2cc(C)c(Nc3ncc4c(n3)n(C3CCOCC3)c(=O)n4C)cn2)cn1
InChIInChI=1S/C21H24N8O2/c1-13-8-18(28-11-14(2)24-12-28)22-9-16(13)25-20-23-10-17-19(26-20)29(21(30)27(17)3)15-4-6-31-7-5-15/h8-12,15H,4-7H2,1-3H3,(H,23,25,26)
InChIKeyPHUVNTIILHHPGM-UHFFFAOYSA-N
XLogP2.42
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one with MolForge

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Related Compounds

2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
2-[[6-(2,5-dihydrofuran-3-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 164903281
N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen
CID 177365111
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
CID 164544728
2-[(5-methoxy-3-methyl-2-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 156889807
5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]thiophene-2-carboxamide
CID 156889706
2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile
CID 156889767
9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one
CID 176919124
7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione
CID 164903224
7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-piperidin-4-ylpurin-8-one
CID 146275593

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one?
The IUPAC name of 7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one (CID 164903320) is 7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one.
What is the SMILES notation for 7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one?
The canonical SMILES for 7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one is Cc1cn(-c2cc(C)c(Nc3ncc4c(n3)n(C3CCOCC3)c(=O)n4C)cn2)cn1.
What is the InChIKey of 7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one?
The InChIKey is PHUVNTIILHHPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2/c1-13-8-18(28-11-14(2)24-12-28)22-9-16(13)25-20-23-10-17-19(26-20)29(21(30)27(17)3)15-4-6-31-7-5-15/h8-12,15H,4-7H2,1-3H3,(H,23,25,26).
What are the key properties of 7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one?
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one has a molecular weight of 420.48 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one is sourced from PubChem (CID 164903320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).