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

C29H29F2N7O2 — CID 73389455

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

4-[6-(4-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide (PubChem CID 73389455) has the molecular formula C29H29F2N7O2 and a molecular weight of 545.59 g/mol. Its IUPAC name is 4-[6-(4-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-(4-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide
• PubChem CID: 73389455
• Molecular Formula: C29H29F2N7O2
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.24
• IUPAC Name: 4-[6-(4-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide
• SMILES: C[C@H](NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccc(C#N)cc4)cc23)CC1(C)C)c1cccc(OC(F)F)c1
• InChI: InChI=1S/C29H29F2N7O2/c1-18(21-5-4-6-22(13-21)40-27(30)31)35-28(39)38-12-11-37(16-29(38,2)3)26-23-14-24(36-25(23)33-17-34-26)20-9-7-19(15-32)8-10-20/h4-10,13-14,17-18,27H,11-12,16H2,1-3H3,(H,35,39)(H,33,34,36)/t18-/m0/s1
• InChIKey: QSPXMECUEVZEOM-SFHVURJKSA-N
• XLogP: 5.47
• TPSA: 110.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[6-(4-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide (CID 73389455) is 4-[6-(4-cyanophenyl)-7H-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-[6-(4-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide?

The canonical SMILES for 4-[6-(4-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccc(C#N)cc4)cc23)CC1(C)C)c1cccc(OC(F)F)c1.

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

The InChIKey is QSPXMECUEVZEOM-SFHVURJKSA-N. The full InChI is InChI=1S/C29H29F2N7O2/c1-18(21-5-4-6-22(13-21)40-27(30)31)35-28(39)38-12-11-37(16-29(38,2)3)26-23-14-24(36-25(23)33-17-34-26)20-9-7-19(15-32)8-10-20/h4-10,13-14,17-18,27H,11-12,16H2,1-3H3,(H,35,39)(H,33,34,36)/t18-/m0/s1.

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

4-[6-(4-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide has a molecular weight of 545.59 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 73389455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).