2-[3-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C21H25F2N7S — CID 175664501

IUPAC2-[3-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCC5C(CC4)C5(F)F)C3)n2)sn1
InChIInChI=1S/C21H25F2N7S/c1-13-10-25-19(26-17-9-14(2)28-31-17)27-18(13)29-11-20(12-29,5-6-24)30-7-3-15-16(4-8-30)21(15,22)23/h9-10,15-16H,3-5,7-8,11-12H2,1-2H3,(H,25,26,27)
InChIKeyCTLVQHLUQGLFJT-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.74
Rot. Bonds5

About 2-[3-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 175664501) has the molecular formula C21H25F2N7S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[3-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID175664501
Molecular FormulaC21H25F2N7S
Molecular Weight445.54 g/mol
Exact Mass445.19
IUPAC Name2-[3-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCC5C(CC4)C5(F)F)C3)n2)sn1
InChIInChI=1S/C21H25F2N7S/c1-13-10-25-19(26-17-9-14(2)28-31-17)27-18(13)29-11-20(12-29,5-6-24)30-7-3-15-16(4-8-30)21(15,22)23/h9-10,15-16H,3-5,7-8,11-12H2,1-2H3,(H,25,26,27)
InChIKeyCTLVQHLUQGLFJT-UHFFFAOYSA-N
XLogP3.74
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-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-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 175664501) is 2-[3-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-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-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-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-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-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)(N4CCC5C(CC4)C5(F)F)C3)n2)sn1.
What is the InChIKey of 2-[3-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is CTLVQHLUQGLFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7S/c1-13-10-25-19(26-17-9-14(2)28-31-17)27-18(13)29-11-20(12-29,5-6-24)30-7-3-15-16(4-8-30)21(15,22)23/h9-10,15-16H,3-5,7-8,11-12H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[3-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-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 445.54 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(8,8-difluoro-4-azabicyclo[5.1.0]octan-4-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 175664501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).