4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide

C34H35F2N7O5S — CID 86718037

About 4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide

4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide (PubChem CID 86718037) has the molecular formula C34H35F2N7O5S and a molecular weight of 691.76 g/mol. Its IUPAC name is 4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide
• PubChem CID: 86718037
• Molecular Formula: C34H35F2N7O5S
• Molecular Weight: 691.76 g/mol
• Exact Mass: 691.24
• IUPAC Name: 4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide
• SMILES: COc1cc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(OC(F)F)c5)C(C)(C)C4)ncnc3n2S(=O)(=O)c2ccccc2)ccn1
• InChI: InChI=1S/C34H35F2N7O5S/c1-22(23-9-8-10-25(17-23)48-32(35)36)40-33(44)42-16-15-41(20-34(42,2)3)30-27-19-28(24-13-14-37-29(18-24)47-4)43(31(27)39-21-38-30)49(45,46)26-11-6-5-7-12-26/h5-14,17-19,21-22,32H,15-16,20H2,1-4H3,(H,40,44)/t22-/m0/s1
• InChIKey: WRQHZULZUQBYOS-QFIPXVFZSA-N
• XLogP: 5.71
• TPSA: 131.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.76
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide?

The IUPAC name of 4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide (CID 86718037) is 4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide?

The canonical SMILES for 4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide is COc1cc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(OC(F)F)c5)C(C)(C)C4)ncnc3n2S(=O)(=O)c2ccccc2)ccn1.

What is the InChIKey of 4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide?

The InChIKey is WRQHZULZUQBYOS-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H35F2N7O5S/c1-22(23-9-8-10-25(17-23)48-32(35)36)40-33(44)42-16-15-41(20-34(42,2)3)30-27-19-28(24-13-14-37-29(18-24)47-4)43(31(27)39-21-38-30)49(45,46)26-11-6-5-7-12-26/h5-14,17-19,21-22,32H,15-16,20H2,1-4H3,(H,40,44)/t22-/m0/s1.

What are the key properties of 4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide?

4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide has a molecular weight of 691.76 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 86718037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).