N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide

C31H34N6O2 — CID 58588412

IUPACN-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide
SMILESCNc1cc(-c2cccnc2Nc2cc(C(=O)Nc3cc(C4CCCCC4)ccc3OC)ccc2C)ncn1
InChIInChI=1S/C31H34N6O2/c1-20-11-12-23(31(38)37-27-16-22(13-14-28(27)39-3)21-8-5-4-6-9-21)17-25(20)36-30-24(10-7-15-33-30)26-18-29(32-2)35-19-34-26/h7,10-19,21H,4-6,8-9H2,1-3H3,(H,33,36)(H,37,38)(H,32,34,35)
InChIKeyCCTUTYFMCIVGBG-UHFFFAOYSA-N
MW522.65 g/mol
LogP6.94
Rot. Bonds8

About N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide

N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide (PubChem CID 58588412) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide
PubChem CID58588412
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC NameN-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide
SMILESCNc1cc(-c2cccnc2Nc2cc(C(=O)Nc3cc(C4CCCCC4)ccc3OC)ccc2C)ncn1
InChIInChI=1S/C31H34N6O2/c1-20-11-12-23(31(38)37-27-16-22(13-14-28(27)39-3)21-8-5-4-6-9-21)17-25(20)36-30-24(10-7-15-33-30)26-18-29(32-2)35-19-34-26/h7,10-19,21H,4-6,8-9H2,1-3H3,(H,33,36)(H,37,38)(H,32,34,35)
InChIKeyCCTUTYFMCIVGBG-UHFFFAOYSA-N
XLogP6.94
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide with MolForge

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Related Compounds

N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide
CID 58397038
(3R)-3-(3,5-difluorophenyl)-N-[4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide
CID 170380868
N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
CID 24742960
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 11662975
N-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylbenzamide
CID 58396408
4-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]benzamide
CID 40695566
N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 143524340
N-(5-tert-butyl-2-methoxyphenyl)-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide
CID 58397307
3-N-cycloheptyl-1-N-(2,5-dimethoxyphenyl)benzene-1,3-dicarboxamide
CID 109056122
2-(cycloheptylamino)-N-(2,5-dimethoxyphenyl)pyridine-4-carboxamide
CID 109175088
N-(2-methoxyphenyl)-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
CID 58588511
4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 24742704

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide?
The IUPAC name of N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide (CID 58588412) is N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide.
What is the SMILES notation for N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide?
The canonical SMILES for N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide is CNc1cc(-c2cccnc2Nc2cc(C(=O)Nc3cc(C4CCCCC4)ccc3OC)ccc2C)ncn1.
What is the InChIKey of N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide?
The InChIKey is CCTUTYFMCIVGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-20-11-12-23(31(38)37-27-16-22(13-14-28(27)39-3)21-8-5-4-6-9-21)17-25(20)36-30-24(10-7-15-33-30)26-18-29(32-2)35-19-34-26/h7,10-19,21H,4-6,8-9H2,1-3H3,(H,33,36)(H,37,38)(H,32,34,35).
What are the key properties of N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide?
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide has a molecular weight of 522.65 g/mol, XLogP of 6.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 58588412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).