1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C29H35N9O2 — CID 155542091

About 1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 155542091) has the molecular formula C29H35N9O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 155542091
• Molecular Formula: C29H35N9O2
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.29
• IUPAC Name: 1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
• SMILES: CNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nc(OC4CCCCC4)c23)n1
• InChI: InChI=1S/C29H35N9O2/c1-19(39)37-12-14-38(15-13-37)21-10-8-20(9-11-21)33-29-35-27-26(28(36-29)40-22-6-4-3-5-7-22)23(16-32-27)24-17-31-18-25(30-2)34-24/h8-11,16-18,22H,3-7,12-15H2,1-2H3,(H,30,34)(H2,32,33,35,36)
• InChIKey: VEJPWGXNKCIDPG-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 124.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 155542091) is 1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nc(OC4CCCCC4)c23)n1.

What is the InChIKey of 1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

The InChIKey is VEJPWGXNKCIDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O2/c1-19(39)37-12-14-38(15-13-37)21-10-8-20(9-11-21)33-29-35-27-26(28(36-29)40-22-6-4-3-5-7-22)23(16-32-27)24-17-31-18-25(30-2)34-24/h8-11,16-18,22H,3-7,12-15H2,1-2H3,(H,30,34)(H2,32,33,35,36).

What are the key properties of 1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?

1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 541.66 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155542091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).