3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

C27H42N8O — CID 10300310

IUPAC3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(NCC(C)(C)CN(C)C)nc(N(C)CC(C)(C)C)c2C#N)c1
InChIInChI=1S/C27H42N8O/c1-18-11-12-19(24(36)29-7)13-21(18)31-22-20(14-28)23(35(10)16-26(2,3)4)33-25(32-22)30-15-27(5,6)17-34(8)9/h11-13H,15-17H2,1-10H3,(H,29,36)(H2,30,31,32,33)
InChIKeyPVMYZPKFHYKEBO-UHFFFAOYSA-N
MW494.69 g/mol
LogP4.24
Rot. Bonds10

About 3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (PubChem CID 10300310) has the molecular formula C27H42N8O and a molecular weight of 494.69 g/mol. Its IUPAC name is 3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
PubChem CID10300310
Molecular FormulaC27H42N8O
Molecular Weight494.69 g/mol
Exact Mass494.35
IUPAC Name3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(NCC(C)(C)CN(C)C)nc(N(C)CC(C)(C)C)c2C#N)c1
InChIInChI=1S/C27H42N8O/c1-18-11-12-19(24(36)29-7)13-21(18)31-22-20(14-28)23(35(10)16-26(2,3)4)33-25(32-22)30-15-27(5,6)17-34(8)9/h11-13H,15-17H2,1-10H3,(H,29,36)(H2,30,31,32,33)
InChIKeyPVMYZPKFHYKEBO-UHFFFAOYSA-N
XLogP4.24
TPSA109.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide with MolForge

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Related Compounds

3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 10278211
4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 142201914
3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide
CID 91074961
3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide
CID 59082086
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 154453478
3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 71171304
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane
CID 162208614
3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 58928536
3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 161326804
3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 90735134
3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;N',N'-dimethylpropane-1,3-diamine;3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 162218702
3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide
CID 88896395

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (CID 10300310) is 3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(Nc2nc(NCC(C)(C)CN(C)C)nc(N(C)CC(C)(C)C)c2C#N)c1.
What is the InChIKey of 3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The InChIKey is PVMYZPKFHYKEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N8O/c1-18-11-12-19(24(36)29-7)13-21(18)31-22-20(14-28)23(35(10)16-26(2,3)4)33-25(32-22)30-15-27(5,6)17-34(8)9/h11-13H,15-17H2,1-10H3,(H,29,36)(H2,30,31,32,33).
What are the key properties of 3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 494.69 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 10300310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).