2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide

C33H29F3N6O2S — CID 58236702

IUPAC2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OC4CCN(C)CC4)c(F)c3)n2)s1
InChIInChI=1S/C33H29F3N6O2S/c1-19-38-30(20-5-3-6-21(17-20)39-32(43)29-24(34)7-4-8-25(29)35)31(45-19)27-11-14-37-33(41-27)40-22-9-10-28(26(36)18-22)44-23-12-15-42(2)16-13-23/h3-11,14,17-18,23H,12-13,15-16H2,1-2H3,(H,39,43)(H,37,40,41)
InChIKeyIAMXENWFVMHSSP-UHFFFAOYSA-N
MW630.70 g/mol
LogP7.46
Rot. Bonds8

About 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide

2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 58236702) has the molecular formula C33H29F3N6O2S and a molecular weight of 630.70 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide
PubChem CID58236702
Molecular FormulaC33H29F3N6O2S
Molecular Weight630.70 g/mol
Exact Mass630.20
IUPAC Name2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OC4CCN(C)CC4)c(F)c3)n2)s1
InChIInChI=1S/C33H29F3N6O2S/c1-19-38-30(20-5-3-6-21(17-20)39-32(43)29-24(34)7-4-8-25(29)35)31(45-19)27-11-14-37-33(41-27)40-22-9-10-28(26(36)18-22)44-23-12-15-42(2)16-13-23/h3-11,14,17-18,23H,12-13,15-16H2,1-2H3,(H,39,43)(H,37,40,41)
InChIKeyIAMXENWFVMHSSP-UHFFFAOYSA-N
XLogP7.46
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide (CID 58236702) is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide is Cc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OC4CCN(C)CC4)c(F)c3)n2)s1.
What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide?
The InChIKey is IAMXENWFVMHSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O2S/c1-19-38-30(20-5-3-6-21(17-20)39-32(43)29-24(34)7-4-8-25(29)35)31(45-19)27-11-14-37-33(41-27)40-22-9-10-28(26(36)18-22)44-23-12-15-42(2)16-13-23/h3-11,14,17-18,23H,12-13,15-16H2,1-2H3,(H,39,43)(H,37,40,41).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 630.70 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 58236702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).