4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide

C22H29BrN6O3 — CID 77494990

IUPAC4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1ncc(Br)c(NC2CCCCC2NC(C)=O)n1
InChIInChI=1S/C22H29BrN6O3/c1-13(30)25-16-7-5-6-8-17(16)26-20-15(23)12-24-22(28-20)27-18-10-9-14(11-19(18)32-4)21(31)29(2)3/h9-12,16-17H,5-8H2,1-4H3,(H,25,30)(H2,24,26,27,28)
InChIKeyPCZGDWHCJBCZST-UHFFFAOYSA-N
MW505.42 g/mol
LogP3.55
Rot. Bonds7

About 4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide

4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide (PubChem CID 77494990) has the molecular formula C22H29BrN6O3 and a molecular weight of 505.42 g/mol. Its IUPAC name is 4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
PubChem CID77494990
Molecular FormulaC22H29BrN6O3
Molecular Weight505.42 g/mol
Exact Mass504.15
IUPAC Name4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1ncc(Br)c(NC2CCCCC2NC(C)=O)n1
InChIInChI=1S/C22H29BrN6O3/c1-13(30)25-16-7-5-6-8-17(16)26-20-15(23)12-24-22(28-20)27-18-10-9-14(11-19(18)32-4)21(31)29(2)3/h9-12,16-17H,5-8H2,1-4H3,(H,25,30)(H2,24,26,27,28)
InChIKeyPCZGDWHCJBCZST-UHFFFAOYSA-N
XLogP3.55
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 91585033
4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 77494993
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
CID 58539295
3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide
CID 129132685
N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide
CID 58200959
5-bromo-4-N-(2,4-dimethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80763611
4-[[5-bromo-4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]amino]pyrimidin-2-yl]amino]-N-(1-tert-butylpiperidin-4-yl)-2-fluoro-5-methoxybenzamide
CID 46916529
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide
CID 77494999
[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 58539158
4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide
CID 58539119
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 58539126

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide (CID 77494990) is 4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide is COc1cc(C(=O)N(C)C)ccc1Nc1ncc(Br)c(NC2CCCCC2NC(C)=O)n1.
What is the InChIKey of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
The InChIKey is PCZGDWHCJBCZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN6O3/c1-13(30)25-16-7-5-6-8-17(16)26-20-15(23)12-24-22(28-20)27-18-10-9-14(11-19(18)32-4)21(31)29(2)3/h9-12,16-17H,5-8H2,1-4H3,(H,25,30)(H2,24,26,27,28).
What are the key properties of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide has a molecular weight of 505.42 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 77494990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).