4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide

C26H27F2N7O2S2 — CID 59828349

IUPAC4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide
SMILESCN(C1CCCN(Cc2cncs2)C1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C26H27F2N7O2S2/c1-34(20-3-2-12-35(15-20)16-21-14-29-17-38-21)39(36,37)22-7-4-18(5-8-22)32-26-30-11-10-25(33-26)31-19-6-9-23(27)24(28)13-19/h4-11,13-14,17,20H,2-3,12,15-16H2,1H3,(H2,30,31,32,33)
InChIKeyVDZYMUJYSQJTIR-UHFFFAOYSA-N
MW571.68 g/mol
LogP4.98
Rot. Bonds9

About 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide

4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide (PubChem CID 59828349) has the molecular formula C26H27F2N7O2S2 and a molecular weight of 571.68 g/mol. Its IUPAC name is 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide
PubChem CID59828349
Molecular FormulaC26H27F2N7O2S2
Molecular Weight571.68 g/mol
Exact Mass571.16
IUPAC Name4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide
SMILESCN(C1CCCN(Cc2cncs2)C1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C26H27F2N7O2S2/c1-34(20-3-2-12-35(15-20)16-21-14-29-17-38-21)39(36,37)22-7-4-18(5-8-22)32-26-30-11-10-25(33-26)31-19-6-9-23(27)24(28)13-19/h4-11,13-14,17,20H,2-3,12,15-16H2,1H3,(H2,30,31,32,33)
InChIKeyVDZYMUJYSQJTIR-UHFFFAOYSA-N
XLogP4.98
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide (CID 59828349) is 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide is CN(C1CCCN(Cc2cncs2)C1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)c(F)c3)n2)cc1.
What is the InChIKey of 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide?
The InChIKey is VDZYMUJYSQJTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O2S2/c1-34(20-3-2-12-35(15-20)16-21-14-29-17-38-21)39(36,37)22-7-4-18(5-8-22)32-26-30-11-10-25(33-26)31-19-6-9-23(27)24(28)13-19/h4-11,13-14,17,20H,2-3,12,15-16H2,1H3,(H2,30,31,32,33).
What are the key properties of 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide?
4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide has a molecular weight of 571.68 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 59828349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).