tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate

C30H28ClFN8O2S — CID 166070591

About tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate

tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate (PubChem CID 166070591) has the molecular formula C30H28ClFN8O2S and a molecular weight of 619.13 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate
• PubChem CID: 166070591
• Molecular Formula: C30H28ClFN8O2S
• Molecular Weight: 619.13 g/mol
• Exact Mass: 618.17
• IUPAC Name: tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate
• SMILES: Cc1nc2ccc(-c3[nH]nc4nc(N5CCC(NC(=O)OC(C)(C)C)(c6ccccc6F)CC5)nc(C#N)c34)c(Cl)c2s1
• InChI: InChI=1S/C30H28ClFN8O2S/c1-16-34-20-10-9-17(23(31)25(20)43-16)24-22-21(15-33)35-27(36-26(22)39-38-24)40-13-11-30(12-14-40,18-7-5-6-8-19(18)32)37-28(41)42-29(2,3)4/h5-10H,11-14H2,1-4H3,(H,37,41)(H,35,36,38,39)
• InChIKey: OIHWZTAEOWEJAD-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 132.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.13
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate (CID 166070591) is tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate is Cc1nc2ccc(-c3[nH]nc4nc(N5CCC(NC(=O)OC(C)(C)C)(c6ccccc6F)CC5)nc(C#N)c34)c(Cl)c2s1.

What is the InChIKey of tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate?

The InChIKey is OIHWZTAEOWEJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN8O2S/c1-16-34-20-10-9-17(23(31)25(20)43-16)24-22-21(15-33)35-27(36-26(22)39-38-24)40-13-11-30(12-14-40,18-7-5-6-8-19(18)32)37-28(41)42-29(2,3)4/h5-10H,11-14H2,1-4H3,(H,37,41)(H,35,36,38,39).

What are the key properties of tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate?

tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate has a molecular weight of 619.13 g/mol, XLogP of 6.62, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 166070591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).