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-carboxamide

C22H22ClF2N7OS — CID 166070620

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-carboxamide

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-carboxamide (PubChem CID 166070620) has the molecular formula C22H22ClF2N7OS and a molecular weight of 505.98 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-carboxamide.

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-carboxamide
• PubChem CID: 166070620
• Molecular Formula: C22H22ClF2N7OS
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.13
• 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-carboxamide
• SMILES: Cc1nc2ccc(-c3c[nH]c4nc(N5CCC(N)(CC(F)F)CC5)nc(C(N)=O)c34)c(Cl)c2s1
• InChI: InChI=1S/C22H22ClF2N7OS/c1-10-29-13-3-2-11(16(23)18(13)34-10)12-9-28-20-15(12)17(19(26)33)30-21(31-20)32-6-4-22(27,5-7-32)8-14(24)25/h2-3,9,14H,4-8,27H2,1H3,(H2,26,33)(H,28,30,31)
• InChIKey: AGBHHURIEGXKBR-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 126.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
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-carboxamide?

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-carboxamide (CID 166070620) 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-carboxamide.

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-carboxamide?

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-carboxamide is Cc1nc2ccc(-c3c[nH]c4nc(N5CCC(N)(CC(F)F)CC5)nc(C(N)=O)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-carboxamide?

The InChIKey is AGBHHURIEGXKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N7OS/c1-10-29-13-3-2-11(16(23)18(13)34-10)12-9-28-20-15(12)17(19(26)33)30-21(31-20)32-6-4-22(27,5-7-32)8-14(24)25/h2-3,9,14H,4-8,27H2,1H3,(H2,26,33)(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-carboxamide?

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-carboxamide has a molecular weight of 505.98 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 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-carboxamide is sourced from PubChem (CID 166070620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).