tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate

C35H42FN7O4S — CID 177374447

About tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate

tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate (PubChem CID 177374447) has the molecular formula C35H42FN7O4S and a molecular weight of 675.83 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate
• PubChem CID: 177374447
• Molecular Formula: C35H42FN7O4S
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.30
• IUPAC Name: tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC(n5cc(-c6ccc(F)cc6)c6c(N)ncnc65)CC4)C3)cc2)C1
• InChI: InChI=1S/C35H42FN7O4S/c1-35(2,3)47-34(44)42-19-29(20-42)48(45,46)28-10-8-26(9-11-28)41-17-23(18-41)16-40-14-12-27(13-15-40)43-21-30(24-4-6-25(36)7-5-24)31-32(37)38-22-39-33(31)43/h4-11,21-23,27,29H,12-20H2,1-3H3,(H2,37,38,39)
• InChIKey: DSWMTMSAWLJZQF-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 126.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate (CID 177374447) is tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC(n5cc(-c6ccc(F)cc6)c6c(N)ncnc65)CC4)C3)cc2)C1.

What is the InChIKey of tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate?

The InChIKey is DSWMTMSAWLJZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN7O4S/c1-35(2,3)47-34(44)42-19-29(20-42)48(45,46)28-10-8-26(9-11-28)41-17-23(18-41)16-40-14-12-27(13-15-40)43-21-30(24-4-6-25(36)7-5-24)31-32(37)38-22-39-33(31)43/h4-11,21-23,27,29H,12-20H2,1-3H3,(H2,37,38,39).

What are the key properties of tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate?

tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate has a molecular weight of 675.83 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 177374447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).