tert-butyl N-[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate

C31H29ClFN7O2S — CID 166070601

About tert-butyl N-[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate

tert-butyl N-[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate (PubChem CID 166070601) has the molecular formula C31H29ClFN7O2S and a molecular weight of 618.14 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate
• PubChem CID: 166070601
• Molecular Formula: C31H29ClFN7O2S
• Molecular Weight: 618.14 g/mol
• Exact Mass: 617.18
• IUPAC Name: tert-butyl N-[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate
• SMILES: Cc1nc2ccc(-c3c[nH]c4nc(N5CCC(NC(=O)OC(C)(C)C)(c6ccccc6F)CC5)nc(C#N)c34)c(Cl)c2s1
• InChI: InChI=1S/C31H29ClFN7O2S/c1-17-36-22-10-9-18(25(32)26(22)43-17)19-16-35-27-24(19)23(15-34)37-28(38-27)40-13-11-31(12-14-40,20-7-5-6-8-21(20)33)39-29(41)42-30(2,3)4/h5-10,16H,11-14H2,1-4H3,(H,39,41)(H,35,37,38)
• InChIKey: UCNBYDNRVCBRNJ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 119.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.14
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate (CID 166070601) is tert-butyl N-[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate is Cc1nc2ccc(-c3c[nH]c4nc(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-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate?

The InChIKey is UCNBYDNRVCBRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN7O2S/c1-17-36-22-10-9-18(25(32)26(22)43-17)19-16-35-27-24(19)23(15-34)37-28(38-27)40-13-11-31(12-14-40,20-7-5-6-8-21(20)33)39-29(41)42-30(2,3)4/h5-10,16H,11-14H2,1-4H3,(H,39,41)(H,35,37,38).

What are the key properties of tert-butyl N-[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate?

tert-butyl N-[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate has a molecular weight of 618.14 g/mol, XLogP of 7.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 166070601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).