N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide

C25H26N6O3 — CID 163925385

IUPACN-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-n2c(=O)n(C3CCCC3)c3ncnc(N)c32)cc1
InChIInChI=1S/C25H26N6O3/c1-34-20-9-5-4-8-19(20)24(32)27-14-16-10-12-18(13-11-16)30-21-22(26)28-15-29-23(21)31(25(30)33)17-6-2-3-7-17/h4-5,8-13,15,17H,2-3,6-7,14H2,1H3,(H,27,32)(H2,26,28,29)
InChIKeyREAUXINBYJCNSN-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.22
Rot. Bonds6

About N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide

N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide (PubChem CID 163925385) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide
PubChem CID163925385
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC NameN-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-n2c(=O)n(C3CCCC3)c3ncnc(N)c32)cc1
InChIInChI=1S/C25H26N6O3/c1-34-20-9-5-4-8-19(20)24(32)27-14-16-10-12-18(13-11-16)30-21-22(26)28-15-29-23(21)31(25(30)33)17-6-2-3-7-17/h4-5,8-13,15,17H,2-3,6-7,14H2,1H3,(H,27,32)(H2,26,28,29)
InChIKeyREAUXINBYJCNSN-UHFFFAOYSA-N
XLogP3.22
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-[6-amino-9-[4-[methoxy(oxido)amino]cyclohexyl]-8-oxopurin-7-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 163988985
N-[[4-[4-amino-1-(4-oxocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 126717870
N-[[4-[4-amino-2-oxo-1-[(3R)-piperidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-4-fluoro-2-methoxybenzamide
CID 171749503
N-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide
CID 145275131
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-ethoxybenzamide
CID 126717887
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 126717838
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579161
2-methoxy-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 27171286
N-[[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide
CID 126717878
N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 118584274
2-methoxy-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 43905420
N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 118579141

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide (CID 163925385) is N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1ccc(-n2c(=O)n(C3CCCC3)c3ncnc(N)c32)cc1.
What is the InChIKey of N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide?
The InChIKey is REAUXINBYJCNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-34-20-9-5-4-8-19(20)24(32)27-14-16-10-12-18(13-11-16)30-21-22(26)28-15-29-23(21)31(25(30)33)17-6-2-3-7-17/h4-5,8-13,15,17H,2-3,6-7,14H2,1H3,(H,27,32)(H2,26,28,29).
What are the key properties of N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide?
N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide has a molecular weight of 458.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 163925385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).