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

C33H30F2N6OS — CID 56663303

About 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-propan-2-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-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 56663303) has the molecular formula C33H30F2N6OS and a molecular weight of 596.71 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-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzamide
• PubChem CID: 56663303
• Molecular Formula: C33H30F2N6OS
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.22
• IUPAC Name: 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzamide
• SMILES: CC(C)c1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc4c(c3)CN(C)CC4)n2)s1
• InChI: InChI=1S/C33H30F2N6OS/c1-19(2)32-40-29(21-6-4-7-23(16-21)37-31(42)28-25(34)8-5-9-26(28)35)30(43-32)27-12-14-36-33(39-27)38-24-11-10-20-13-15-41(3)18-22(20)17-24/h4-12,14,16-17,19H,13,15,18H2,1-3H3,(H,37,42)(H,36,38,39)
• InChIKey: JMTLTJSFIRBAFK-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-propan-2-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-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzamide (CID 56663303) is 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-propan-2-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-propan-2-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-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzamide is CC(C)c1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc4c(c3)CN(C)CC4)n2)s1.

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-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzamide?

The InChIKey is JMTLTJSFIRBAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6OS/c1-19(2)32-40-29(21-6-4-7-23(16-21)37-31(42)28-25(34)8-5-9-26(28)35)30(43-32)27-12-14-36-33(39-27)38-24-11-10-20-13-15-41(3)18-22(20)17-24/h4-12,14,16-17,19H,13,15,18H2,1-3H3,(H,37,42)(H,36,38,39).

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-propan-2-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-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 596.71 g/mol, XLogP of 7.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 56663303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).