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

C27H32ClF2N7O3S — CID 130311636

IUPAC4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C27H32ClF2N7O3S/c1-27(2,3)41(39,40)36-23-14-18(6-8-20(23)28)32-24-22(30)15-31-26(35-24)34-17-5-7-19(21(29)13-17)25(38)33-16-9-11-37(4)12-10-16/h5-8,13-16,36H,9-12H2,1-4H3,(H,33,38)(H2,31,32,34,35)
InChIKeyLPCCKPLARFNNLE-UHFFFAOYSA-N
MW608.12 g/mol
LogP5.26
Rot. Bonds8

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

4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 130311636) has the molecular formula C27H32ClF2N7O3S and a molecular weight of 608.12 g/mol. Its IUPAC name is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID130311636
Molecular FormulaC27H32ClF2N7O3S
Molecular Weight608.12 g/mol
Exact Mass607.19
IUPAC Name4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C27H32ClF2N7O3S/c1-27(2,3)41(39,40)36-23-14-18(6-8-20(23)28)32-24-22(30)15-31-26(35-24)34-17-5-7-19(21(29)13-17)25(38)33-16-9-11-37(4)12-10-16/h5-8,13-16,36H,9-12H2,1-4H3,(H,33,38)(H2,31,32,34,35)
InChIKeyLPCCKPLARFNNLE-UHFFFAOYSA-N
XLogP5.26
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.12
LogP ≤ 55.26
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-fluoropyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (CID 130311636) is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-fluoropyrimidin-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-fluoropyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c4)n3)cc2F)CC1.
What is the InChIKey of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is LPCCKPLARFNNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF2N7O3S/c1-27(2,3)41(39,40)36-23-14-18(6-8-20(23)28)32-24-22(30)15-31-26(35-24)34-17-5-7-19(21(29)13-17)25(38)33-16-9-11-37(4)12-10-16/h5-8,13-16,36H,9-12H2,1-4H3,(H,33,38)(H2,31,32,34,35).
What are the key properties of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 608.12 g/mol, XLogP of 5.26, 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-fluoropyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 130311636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).