tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate

C22H22FN7O2S — CID 166539496

About tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate

tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate (PubChem CID 166539496) has the molecular formula C22H22FN7O2S and a molecular weight of 467.53 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
• PubChem CID: 166539496
• Molecular Formula: C22H22FN7O2S
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.15
• IUPAC Name: tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CN(c2ccc3ncnc(Nc4ccc5cnsc5c4F)c3n2)C1
• InChI: InChI=1S/C22H22FN7O2S/c1-22(2,3)32-21(31)27-13-9-30(10-13)16-7-6-15-18(29-16)20(25-11-24-15)28-14-5-4-12-8-26-33-19(12)17(14)23/h4-8,11,13H,9-10H2,1-3H3,(H,27,31)(H,24,25,28)
• InChIKey: HDAKFQLBZJNCPM-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate (CID 166539496) is tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(c2ccc3ncnc(Nc4ccc5cnsc5c4F)c3n2)C1.

What is the InChIKey of tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?

The InChIKey is HDAKFQLBZJNCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2S/c1-22(2,3)32-21(31)27-13-9-30(10-13)16-7-6-15-18(29-16)20(25-11-24-15)28-14-5-4-12-8-26-33-19(12)17(14)23/h4-8,11,13H,9-10H2,1-3H3,(H,27,31)(H,24,25,28).

What are the key properties of tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?

tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate has a molecular weight of 467.53 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate is sourced from PubChem (CID 166539496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).