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

C28H36ClN7O3S — CID 130311620

IUPAC4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C28H36ClN7O3S/c1-18-17-30-27(33-20-8-6-19(7-9-20)26(37)32-21-12-14-36(5)15-13-21)34-25(18)31-22-10-11-23(29)24(16-22)35-40(38,39)28(2,3)4/h6-11,16-17,21,35H,12-15H2,1-5H3,(H,32,37)(H2,30,31,33,34)
InChIKeyTVFJUOGSCAKSPJ-UHFFFAOYSA-N
MW586.16 g/mol
LogP5.29
Rot. Bonds8

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

4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 130311620) has the molecular formula C28H36ClN7O3S and a molecular weight of 586.16 g/mol. Its IUPAC name is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID130311620
Molecular FormulaC28H36ClN7O3S
Molecular Weight586.16 g/mol
Exact Mass585.23
IUPAC Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C28H36ClN7O3S/c1-18-17-30-27(33-20-8-6-19(7-9-20)26(37)32-21-12-14-36(5)15-13-21)34-25(18)31-22-10-11-23(29)24(16-22)35-40(38,39)28(2,3)4/h6-11,16-17,21,35H,12-15H2,1-5H3,(H,32,37)(H2,30,31,33,34)
InChIKeyTVFJUOGSCAKSPJ-UHFFFAOYSA-N
XLogP5.29
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.16
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 130311620) is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is TVFJUOGSCAKSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O3S/c1-18-17-30-27(33-20-8-6-19(7-9-20)26(37)32-21-12-14-36(5)15-13-21)34-25(18)31-22-10-11-23(29)24(16-22)35-40(38,39)28(2,3)4/h6-11,16-17,21,35H,12-15H2,1-5H3,(H,32,37)(H2,30,31,33,34).
What are the key properties of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 586.16 g/mol, XLogP of 5.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 130311620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).