2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide

C36H35F2N7OS — CID 67104574

IUPAC2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCN1CCC(c2nc(-c3cccc(NC(=O)c4c(F)cccc4F)c3)c(-c3ccnc(Nc4ccc5c(c4)CN(C)CC5)n3)s2)CC1
InChIInChI=1S/C36H35F2N7OS/c1-44-16-13-23(14-17-44)35-43-32(24-5-3-6-26(19-24)40-34(46)31-28(37)7-4-8-29(31)38)33(47-35)30-11-15-39-36(42-30)41-27-10-9-22-12-18-45(2)21-25(22)20-27/h3-11,15,19-20,23H,12-14,16-18,21H2,1-2H3,(H,40,46)(H,39,41,42)
InChIKeyGUBLVNAXMPROMH-UHFFFAOYSA-N
MW651.79 g/mol
LogP7.34
Rot. Bonds7

About 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide

2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 67104574) has the molecular formula C36H35F2N7OS and a molecular weight of 651.79 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide
PubChem CID67104574
Molecular FormulaC36H35F2N7OS
Molecular Weight651.79 g/mol
Exact Mass651.26
IUPAC Name2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCN1CCC(c2nc(-c3cccc(NC(=O)c4c(F)cccc4F)c3)c(-c3ccnc(Nc4ccc5c(c4)CN(C)CC5)n3)s2)CC1
InChIInChI=1S/C36H35F2N7OS/c1-44-16-13-23(14-17-44)35-43-32(24-5-3-6-26(19-24)40-34(46)31-28(37)7-4-8-29(31)38)33(47-35)30-11-15-39-36(42-30)41-27-10-9-22-12-18-45(2)21-25(22)20-27/h3-11,15,19-20,23H,12-14,16-18,21H2,1-2H3,(H,40,46)(H,39,41,42)
InChIKeyGUBLVNAXMPROMH-UHFFFAOYSA-N
XLogP7.34
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.79
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-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-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide (CID 67104574) is 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide is CN1CCC(c2nc(-c3cccc(NC(=O)c4c(F)cccc4F)c3)c(-c3ccnc(Nc4ccc5c(c4)CN(C)CC5)n3)s2)CC1.
What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide?
The InChIKey is GUBLVNAXMPROMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N7OS/c1-44-16-13-23(14-17-44)35-43-32(24-5-3-6-26(19-24)40-34(46)31-28(37)7-4-8-29(31)38)33(47-35)30-11-15-39-36(42-30)41-27-10-9-22-12-18-45(2)21-25(22)20-27/h3-11,15,19-20,23H,12-14,16-18,21H2,1-2H3,(H,40,46)(H,39,41,42).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 651.79 g/mol, XLogP of 7.34, 7 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-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 67104574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).