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

C34H31F2N7OS — CID 58236844

About 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-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-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 58236844) has the molecular formula C34H31F2N7OS and a molecular weight of 623.73 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-pyrrolidin-1-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-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzamide
• PubChem CID: 58236844
• Molecular Formula: C34H31F2N7OS
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.23
• IUPAC Name: 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzamide
• SMILES: CN1CCc2ccc(Nc3nccc(-c4sc(N5CCCC5)nc4-c4cccc(NC(=O)c5c(F)cccc5F)c4)n3)cc2C1
• InChI: InChI=1S/C34H31F2N7OS/c1-42-17-13-21-10-11-25(19-23(21)20-42)39-33-37-14-12-28(40-33)31-30(41-34(45-31)43-15-2-3-16-43)22-6-4-7-24(18-22)38-32(44)29-26(35)8-5-9-27(29)36/h4-12,14,18-19H,2-3,13,15-17,20H2,1H3,(H,38,44)(H,37,39,40)
• InChIKey: BCNPHQNVLUFFAZ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-pyrrolidin-1-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-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzamide (CID 58236844) is 2,6-difluoro-N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzamide is CN1CCc2ccc(Nc3nccc(-c4sc(N5CCCC5)nc4-c4cccc(NC(=O)c5c(F)cccc5F)c4)n3)cc2C1.

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-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzamide?

The InChIKey is BCNPHQNVLUFFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N7OS/c1-42-17-13-21-10-11-25(19-23(21)20-42)39-33-37-14-12-28(40-33)31-30(41-34(45-31)43-15-2-3-16-43)22-6-4-7-24(18-22)38-32(44)29-26(35)8-5-9-27(29)36/h4-12,14,18-19H,2-3,13,15-17,20H2,1H3,(H,38,44)(H,37,39,40).

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-pyrrolidin-1-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-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 623.73 g/mol, XLogP of 7.13, 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-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 58236844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).