2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile

C22H20ClF2N7S — CID 166070668

About 2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile

2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile (PubChem CID 166070668) has the molecular formula C22H20ClF2N7S and a molecular weight of 487.97 g/mol. Its IUPAC name is 2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
• PubChem CID: 166070668
• Molecular Formula: C22H20ClF2N7S
• Molecular Weight: 487.97 g/mol
• Exact Mass: 487.12
• IUPAC Name: 2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
• SMILES: Cc1nc2ccc(-c3c[nH]c4nc(N5CCC(N)(CC(F)F)CC5)nc(C#N)c34)c(Cl)c2s1
• InChI: InChI=1S/C22H20ClF2N7S/c1-11-29-14-3-2-12(18(23)19(14)33-11)13-10-28-20-17(13)15(9-26)30-21(31-20)32-6-4-22(27,5-7-32)8-16(24)25/h2-3,10,16H,4-8,27H2,1H3,(H,28,30,31)
• InChIKey: UWSHZBOFQQXIFG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 107.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.97
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?

The IUPAC name of 2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile (CID 166070668) is 2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile.

What is the SMILES notation for 2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?

The canonical SMILES for 2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile is Cc1nc2ccc(-c3c[nH]c4nc(N5CCC(N)(CC(F)F)CC5)nc(C#N)c34)c(Cl)c2s1.

What is the InChIKey of 2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?

The InChIKey is UWSHZBOFQQXIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N7S/c1-11-29-14-3-2-12(18(23)19(14)33-11)13-10-28-20-17(13)15(9-26)30-21(31-20)32-6-4-22(27,5-7-32)8-16(24)25/h2-3,10,16H,4-8,27H2,1H3,(H,28,30,31).

What are the key properties of 2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?

2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile has a molecular weight of 487.97 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166070668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).