[[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate

C36H38F2N10O2 — CID 176591433

About [[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate

[[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate (PubChem CID 176591433) has the molecular formula C36H38F2N10O2 and a molecular weight of 680.76 g/mol. Its IUPAC name is [[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: [[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate
• PubChem CID: 176591433
• Molecular Formula: C36H38F2N10O2
• Molecular Weight: 680.76 g/mol
• Exact Mass: 680.31
• IUPAC Name: [[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)OCNc2ncnc3c2ncn3Cc2cc(-c3cc4cnn(C)c4cc3C)ncc2N2CCC[C@](N)(CC(F)F)C2)cc1
• InChI: InChI=1S/C36H38F2N10O2/c1-22-5-7-24(8-6-22)35(49)50-21-44-33-32-34(42-19-41-33)48(20-43-32)17-26-13-28(27-12-25-15-45-46(3)29(25)11-23(27)2)40-16-30(26)47-10-4-9-36(39,18-47)14-31(37)38/h5-8,11-13,15-16,19-20,31H,4,9-10,14,17-18,21,39H2,1-3H3,(H,41,42,44)/t36-/m0/s1
• InChIKey: MOKRFCBXEZKPLR-BHVANESWSA-N
• XLogP: 5.62
• TPSA: 141.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.76
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate?

The IUPAC name of [[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate (CID 176591433) is [[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate.

What is the SMILES notation for [[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate?

The canonical SMILES for [[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCNc2ncnc3c2ncn3Cc2cc(-c3cc4cnn(C)c4cc3C)ncc2N2CCC[C@](N)(CC(F)F)C2)cc1.

What is the InChIKey of [[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate?

The InChIKey is MOKRFCBXEZKPLR-BHVANESWSA-N. The full InChI is InChI=1S/C36H38F2N10O2/c1-22-5-7-24(8-6-22)35(49)50-21-44-33-32-34(42-19-41-33)48(20-43-32)17-26-13-28(27-12-25-15-45-46(3)29(25)11-23(27)2)40-16-30(26)47-10-4-9-36(39,18-47)14-31(37)38/h5-8,11-13,15-16,19-20,31H,4,9-10,14,17-18,21,39H2,1-3H3,(H,41,42,44)/t36-/m0/s1.

What are the key properties of [[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate?

[[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate has a molecular weight of 680.76 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(1,6-dimethylindazol-5-yl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 4-methylbenzoate is sourced from PubChem (CID 176591433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).