4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C29H39N7O4S — CID 129046572

IUPAC4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C)c(Nc2cccc(NS(=O)(=O)C(C)(C)C)c2)n1
InChIInChI=1S/C29H39N7O4S/c1-19-18-30-28(34-26(19)31-22-8-7-9-23(17-22)35-41(38,39)29(2,3)4)33-24-11-10-20(16-25(24)40-6)27(37)32-21-12-14-36(5)15-13-21/h7-11,16-18,21,35H,12-15H2,1-6H3,(H,32,37)(H2,30,31,33,34)
InChIKeyNMUPMFKAIMQQPG-UHFFFAOYSA-N
MW581.74 g/mol
LogP4.65
Rot. Bonds9

About 4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 129046572) has the molecular formula C29H39N7O4S and a molecular weight of 581.74 g/mol. Its IUPAC name is 4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID129046572
Molecular FormulaC29H39N7O4S
Molecular Weight581.74 g/mol
Exact Mass581.28
IUPAC Name4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C)c(Nc2cccc(NS(=O)(=O)C(C)(C)C)c2)n1
InChIInChI=1S/C29H39N7O4S/c1-19-18-30-28(34-26(19)31-22-8-7-9-23(17-22)35-41(38,39)29(2,3)4)33-24-11-10-20(16-25(24)40-6)27(37)32-21-12-14-36(5)15-13-21/h7-11,16-18,21,35H,12-15H2,1-6H3,(H,32,37)(H2,30,31,33,34)
InChIKeyNMUPMFKAIMQQPG-UHFFFAOYSA-N
XLogP4.65
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 170657879
N-[3-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 152669932
2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
CID 162732620
4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46196519
2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
CID 123549057
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
2-methyl-N-[3-[[5-methyl-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
CID 162732649
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 143993213
4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide
CID 126514117
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67220755
4-[[7-amino-8-(C-tert-butyl-N-methylcarbonimidoyl)-5,6-dihydroquinazolin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 134426640
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522530

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 129046572) is 4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C)c(Nc2cccc(NS(=O)(=O)C(C)(C)C)c2)n1.
What is the InChIKey of 4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is NMUPMFKAIMQQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O4S/c1-19-18-30-28(34-26(19)31-22-8-7-9-23(17-22)35-41(38,39)29(2,3)4)33-24-11-10-20(16-25(24)40-6)27(37)32-21-12-14-36(5)15-13-21/h7-11,16-18,21,35H,12-15H2,1-6H3,(H,32,37)(H2,30,31,33,34).
What are the key properties of 4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 581.74 g/mol, XLogP of 4.65, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 129046572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).