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

C26H21ClFN7S — CID 166070748

About 2-[4-amino-4-(2-fluorophenyl)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-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile (PubChem CID 166070748) has the molecular formula C26H21ClFN7S and a molecular weight of 518.02 g/mol. Its IUPAC name is 2-[4-amino-4-(2-fluorophenyl)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-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
• PubChem CID: 166070748
• Molecular Formula: C26H21ClFN7S
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.13
• IUPAC Name: 2-[4-amino-4-(2-fluorophenyl)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)(c6ccccc6F)CC5)nc(C#N)c34)c(Cl)c2s1
• InChI: InChI=1S/C26H21ClFN7S/c1-14-32-19-7-6-15(22(27)23(19)36-14)16-13-31-24-21(16)20(12-29)33-25(34-24)35-10-8-26(30,9-11-35)17-4-2-3-5-18(17)28/h2-7,13H,8-11,30H2,1H3,(H,31,33,34)
• InChIKey: FTEMWFMAXCFXJI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 107.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-4-(2-fluorophenyl)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-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile (CID 166070748) is 2-[4-amino-4-(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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)(c6ccccc6F)CC5)nc(C#N)c34)c(Cl)c2s1.

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

The InChIKey is FTEMWFMAXCFXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN7S/c1-14-32-19-7-6-15(22(27)23(19)36-14)16-13-31-24-21(16)20(12-29)33-25(34-24)35-10-8-26(30,9-11-35)17-4-2-3-5-18(17)28/h2-7,13H,8-11,30H2,1H3,(H,31,33,34).

What are the key properties of 2-[4-amino-4-(2-fluorophenyl)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-fluorophenyl)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 518.02 g/mol, XLogP of 5.66, 3 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-fluorophenyl)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 166070748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).