2-[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C19H21F2N7S — CID 175664473

About 2-[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 175664473) has the molecular formula C19H21F2N7S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 175664473
• Molecular Formula: C19H21F2N7S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.15
• IUPAC Name: 2-[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CC5C(C4)C5(F)F)C3)n2)sn1
• InChI: InChI=1S/C19H21F2N7S/c1-11-6-23-17(24-15-5-12(2)26-29-15)25-16(11)27-9-18(10-27,3-4-22)28-7-13-14(8-28)19(13,20)21/h5-6,13-14H,3,7-10H2,1-2H3,(H,23,24,25)
• InChIKey: KKVDJTDFSOSZLO-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 80.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 175664473) is 2-[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CC5C(C4)C5(F)F)C3)n2)sn1.

What is the InChIKey of 2-[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The InChIKey is KKVDJTDFSOSZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7S/c1-11-6-23-17(24-15-5-12(2)26-29-15)25-16(11)27-9-18(10-27,3-4-22)28-7-13-14(8-28)19(13,20)21/h5-6,13-14H,3,7-10H2,1-2H3,(H,23,24,25).

What are the key properties of 2-[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

2-[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 417.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 175664473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).