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

C26H23F2N7OS — CID 166070602

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

2-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-5-(2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 166070602) has the molecular formula C26H23F2N7OS and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-5-(2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-5-(2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
• PubChem CID: 166070602
• Molecular Formula: C26H23F2N7OS
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.17
• IUPAC Name: 2-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-5-(2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
• SMILES: Cc1nc2ccc(-c3c[nH]c4nc(N5CCC(N)(c6ccc(F)cc6F)CC5)nc(C(N)=O)c34)cc2s1
• InChI: InChI=1S/C26H23F2N7OS/c1-13-32-19-5-2-14(10-20(19)37-13)16-12-31-24-21(16)22(23(29)36)33-25(34-24)35-8-6-26(30,7-9-35)17-4-3-15(27)11-18(17)28/h2-5,10-12H,6-9,30H2,1H3,(H2,29,36)(H,31,33,34)
• InChIKey: YEDABNDXJBJLOS-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 126.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-5-(2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 166070602) is 2-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-5-(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-(2,4-difluorophenyl)piperidin-1-yl]-5-(2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?

The canonical SMILES for 2-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-5-(2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is Cc1nc2ccc(-c3c[nH]c4nc(N5CCC(N)(c6ccc(F)cc6F)CC5)nc(C(N)=O)c34)cc2s1.

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

The InChIKey is YEDABNDXJBJLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7OS/c1-13-32-19-5-2-14(10-20(19)37-13)16-12-31-24-21(16)22(23(29)36)33-25(34-24)35-8-6-26(30,7-9-35)17-4-3-15(27)11-18(17)28/h2-5,10-12H,6-9,30H2,1H3,(H2,29,36)(H,31,33,34).

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

2-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-5-(2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-5-(2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166070602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).