methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid

C24H25N5O3 — CID 129139446

IUPACmethyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(N(C)C(=O)O)cc1)c(=O)n2C
InChIInChI=1S/C24H25N5O3/c1-15(2)18-7-5-6-8-19(18)21-25-13-20-22(26-21)29(23(30)28(20)4)14-16-9-11-17(12-10-16)27(3)24(31)32/h5-13,15H,14H2,1-4H3,(H,31,32)
InChIKeyNZMVNZKTDLLHEC-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.08
Rot. Bonds5

About methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid

methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid (PubChem CID 129139446) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid
PubChem CID129139446
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Namemethyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(N(C)C(=O)O)cc1)c(=O)n2C
InChIInChI=1S/C24H25N5O3/c1-15(2)18-7-5-6-8-19(18)21-25-13-20-22(26-21)29(23(30)28(20)4)14-16-9-11-17(12-10-16)27(3)24(31)32/h5-13,15H,14H2,1-4H3,(H,31,32)
InChIKeyNZMVNZKTDLLHEC-UHFFFAOYSA-N
XLogP4.08
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-methyl-9-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 129140086
7-methyl-2-(2-propan-2-ylphenyl)-9-[(4-pyrazin-2-ylphenyl)methyl]purin-8-one
CID 139452493
9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 153459422
7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one
CID 158427902
9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 129139916
9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 129139963
1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile
CID 129139592
9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 129139749
7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 129140114
7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 129140313
7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one
CID 129139971
tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate
CID 129139951

Frequently Asked Questions

What is the IUPAC name of methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid?
The IUPAC name of methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid (CID 129139446) is methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid.
What is the SMILES notation for methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid?
The canonical SMILES for methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(N(C)C(=O)O)cc1)c(=O)n2C.
What is the InChIKey of methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid?
The InChIKey is NZMVNZKTDLLHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-15(2)18-7-5-6-8-19(18)21-25-13-20-22(26-21)29(23(30)28(20)4)14-16-9-11-17(12-10-16)27(3)24(31)32/h5-13,15H,14H2,1-4H3,(H,31,32).
What are the key properties of methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid?
methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid has a molecular weight of 431.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid is sourced from PubChem (CID 129139446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).