N-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide

C25H28N6O2 — CID 145275131

IUPACN-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide
SMILES[H]/N=C(/c1ncnc(N)c1Nc1ccc(CNC(=O)c2ccccc2OC)cc1)C1CCCC1
InChIInChI=1S/C25H28N6O2/c1-33-20-9-5-4-8-19(20)25(32)28-14-16-10-12-18(13-11-16)31-23-22(29-15-30-24(23)27)21(26)17-6-2-3-7-17/h4-5,8-13,15,17,26,31H,2-3,6-7,14H2,1H3,(H,28,32)(H2,27,29,30)/b26-21+
InChIKeyGOGVJIWGUCILKS-YYADALCUSA-N
MW444.54 g/mol
LogP4.30
Rot. Bonds8

About N-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide

N-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide (PubChem CID 145275131) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide
PubChem CID145275131
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC NameN-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide
SMILES[H]/N=C(/c1ncnc(N)c1Nc1ccc(CNC(=O)c2ccccc2OC)cc1)C1CCCC1
InChIInChI=1S/C25H28N6O2/c1-33-20-9-5-4-8-19(20)25(32)28-14-16-10-12-18(13-11-16)31-23-22(29-15-30-24(23)27)21(26)17-6-2-3-7-17/h4-5,8-13,15,17,26,31H,2-3,6-7,14H2,1H3,(H,28,32)(H2,27,29,30)/b26-21+
InChIKeyGOGVJIWGUCILKS-YYADALCUSA-N
XLogP4.30
TPSA126.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide
CID 163925385
N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine
CID 145275163
N-[[4-[4-amino-1-(4-oxocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 126717870
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 126717838
N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene
CID 145275186
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]piperidine-1-carboxylic acid
CID 118579161
5-amino-1-cyclohexyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129247863
N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methoxybenzamide
CID 86981497
N-[[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide
CID 126717878
2-methoxy-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 27171286
5-amino-1-cyclohexyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;formaldehyde
CID 145332772

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide (CID 145275131) is N-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide is [H]/N=C(/c1ncnc(N)c1Nc1ccc(CNC(=O)c2ccccc2OC)cc1)C1CCCC1.
What is the InChIKey of N-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide?
The InChIKey is GOGVJIWGUCILKS-YYADALCUSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-33-20-9-5-4-8-19(20)25(32)28-14-16-10-12-18(13-11-16)31-23-22(29-15-30-24(23)27)21(26)17-6-2-3-7-17/h4-5,8-13,15,17,26,31H,2-3,6-7,14H2,1H3,(H,28,32)(H2,27,29,30)/b26-21+.
What are the key properties of N-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide?
N-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide has a molecular weight of 444.54 g/mol, XLogP of 4.30, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 145275131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).