N-[3-[2-(tert-butylsulfonylmethyl)-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

C35H34F2N6O3S2 — CID 67104402

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

N-[3-[2-(tert-butylsulfonylmethyl)-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 67104402) has the molecular formula C35H34F2N6O3S2 and a molecular weight of 688.83 g/mol. Its IUPAC name is N-[3-[2-(tert-butylsulfonylmethyl)-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-(tert-butylsulfonylmethyl)-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
• PubChem CID: 67104402
• Molecular Formula: C35H34F2N6O3S2
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.21
• IUPAC Name: N-[3-[2-(tert-butylsulfonylmethyl)-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
• SMILES: CN1CCc2ccc(Nc3nccc(-c4sc(CS(=O)(=O)C(C)(C)C)nc4-c4cccc(NC(=O)c5c(F)cccc5F)c4)n3)cc2C1
• InChI: InChI=1S/C35H34F2N6O3S2/c1-35(2,3)48(45,46)20-29-42-31(22-7-5-8-24(17-22)39-33(44)30-26(36)9-6-10-27(30)37)32(47-29)28-13-15-38-34(41-28)40-25-12-11-21-14-16-43(4)19-23(21)18-25/h5-13,15,17-18H,14,16,19-20H2,1-4H3,(H,39,44)(H,38,40,41)
• InChIKey: RZSXFKNRRJUFSH-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(tert-butylsulfonylmethyl)-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

The IUPAC name of N-[3-[2-(tert-butylsulfonylmethyl)-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 67104402) is N-[3-[2-(tert-butylsulfonylmethyl)-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[3-[2-(tert-butylsulfonylmethyl)-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

The canonical SMILES for N-[3-[2-(tert-butylsulfonylmethyl)-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is CN1CCc2ccc(Nc3nccc(-c4sc(CS(=O)(=O)C(C)(C)C)nc4-c4cccc(NC(=O)c5c(F)cccc5F)c4)n3)cc2C1.

What is the InChIKey of N-[3-[2-(tert-butylsulfonylmethyl)-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

The InChIKey is RZSXFKNRRJUFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N6O3S2/c1-35(2,3)48(45,46)20-29-42-31(22-7-5-8-24(17-22)39-33(44)30-26(36)9-6-10-27(30)37)32(47-29)28-13-15-38-34(41-28)40-25-12-11-21-14-16-43(4)19-23(21)18-25/h5-13,15,17-18H,14,16,19-20H2,1-4H3,(H,39,44)(H,38,40,41).

What are the key properties of N-[3-[2-(tert-butylsulfonylmethyl)-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

N-[3-[2-(tert-butylsulfonylmethyl)-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 688.83 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(tert-butylsulfonylmethyl)-5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 67104402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).