4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide

C21H28BrN5O3 — CID 91585033

IUPAC4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(Nc2ncc(Br)c(NC3CCCCC3)n2)c(OC)c1
InChIInChI=1S/C21H28BrN5O3/c1-29-11-10-23-20(28)14-8-9-17(18(12-14)30-2)26-21-24-13-16(22)19(27-21)25-15-6-4-3-5-7-15/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,23,28)(H2,24,25,26,27)
InChIKeySZBWILJXXNTYGH-UHFFFAOYSA-N
MW478.39 g/mol
LogP4.11
Rot. Bonds9

About 4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide

4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide (PubChem CID 91585033) has the molecular formula C21H28BrN5O3 and a molecular weight of 478.39 g/mol. Its IUPAC name is 4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide
PubChem CID91585033
Molecular FormulaC21H28BrN5O3
Molecular Weight478.39 g/mol
Exact Mass477.14
IUPAC Name4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(Nc2ncc(Br)c(NC3CCCCC3)n2)c(OC)c1
InChIInChI=1S/C21H28BrN5O3/c1-29-11-10-23-20(28)14-8-9-17(18(12-14)30-2)26-21-24-13-16(22)19(27-21)25-15-6-4-3-5-7-15/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,23,28)(H2,24,25,26,27)
InChIKeySZBWILJXXNTYGH-UHFFFAOYSA-N
XLogP4.11
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 77494990
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 67159686
3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 58154042
2-(cycloheptylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251731
4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 77494993
4-[(8-cyclopentyl-7-ethyl-5-methyl-6,7-dihydropteridin-2-yl)amino]-3-methoxy-N-(2-piperidin-4-yloxyethyl)benzamide
CID 171081775
[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
CID 58539295
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 67159076
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 25196891
5-bromo-4-N-cycloheptyl-2-N-methylpyrimidine-2,4-diamine
CID 80771027
4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide
CID 58539119
6-(cycloheptylamino)-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109153322

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide (CID 91585033) is 4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(Nc2ncc(Br)c(NC3CCCCC3)n2)c(OC)c1.
What is the InChIKey of 4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide?
The InChIKey is SZBWILJXXNTYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN5O3/c1-29-11-10-23-20(28)14-8-9-17(18(12-14)30-2)26-21-24-13-16(22)19(27-21)25-15-6-4-3-5-7-15/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,23,28)(H2,24,25,26,27).
What are the key properties of 4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide?
4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide has a molecular weight of 478.39 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 91585033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).