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

C28H35ClFN7O3S — CID 118889467

IUPAC4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C28H35ClFN7O3S/c1-17-16-31-27(34-19-6-8-21(23(30)14-19)26(38)33-18-10-12-37(5)13-11-18)35-25(17)32-20-7-9-22(29)24(15-20)36-41(39,40)28(2,3)4/h6-9,14-16,18,36H,10-13H2,1-5H3,(H,33,38)(H2,31,32,34,35)
InChIKeyRBZRCEPYYVFROZ-UHFFFAOYSA-N
MW604.15 g/mol
LogP5.43
Rot. Bonds8

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

4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 118889467) has the molecular formula C28H35ClFN7O3S and a molecular weight of 604.15 g/mol. Its IUPAC name is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID118889467
Molecular FormulaC28H35ClFN7O3S
Molecular Weight604.15 g/mol
Exact Mass603.22
IUPAC Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C28H35ClFN7O3S/c1-17-16-31-27(34-19-6-8-21(23(30)14-19)26(38)33-18-10-12-37(5)13-11-18)35-25(17)32-20-7-9-22(29)24(15-20)36-41(39,40)28(2,3)4/h6-9,14-16,18,36H,10-13H2,1-5H3,(H,33,38)(H2,31,32,34,35)
InChIKeyRBZRCEPYYVFROZ-UHFFFAOYSA-N
XLogP5.43
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.15
LogP ≤ 55.43
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]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (CID 118889467) is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)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]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is RBZRCEPYYVFROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN7O3S/c1-17-16-31-27(34-19-6-8-21(23(30)14-19)26(38)33-18-10-12-37(5)13-11-18)35-25(17)32-20-7-9-22(29)24(15-20)36-41(39,40)28(2,3)4/h6-9,14-16,18,36H,10-13H2,1-5H3,(H,33,38)(H2,31,32,34,35).
What are the key properties of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 604.15 g/mol, XLogP of 5.43, 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]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 118889467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).