tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate

C36H36N8O4 — CID 170168217

About tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate

tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate (PubChem CID 170168217) has the molecular formula C36H36N8O4 and a molecular weight of 644.74 g/mol. Its IUPAC name is tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate
• PubChem CID: 170168217
• Molecular Formula: C36H36N8O4
• Molecular Weight: 644.74 g/mol
• Exact Mass: 644.29
• IUPAC Name: tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate
• SMILES: Cc1ccc(NC(=O)c2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1Nc1ncccc1-c1ncnc2c1ncn2[C@@H]1CCCCO1
• InChI: InChI=1S/C36H36N8O4/c1-22-14-15-23(41-34(45)26-19-43(35(46)48-36(2,3)4)28-12-6-5-10-24(26)28)18-27(22)42-32-25(11-9-16-37-32)30-31-33(39-20-38-30)44(21-40-31)29-13-7-8-17-47-29/h5-6,9-12,14-16,18-21,29H,7-8,13,17H2,1-4H3,(H,37,42)(H,41,45)/t29-/m0/s1
• InChIKey: YBXZEACTWNHOIK-LJAQVGFWSA-N
• XLogP: 7.63
• TPSA: 138.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.74
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate (CID 170168217) is tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate is Cc1ccc(NC(=O)c2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1Nc1ncccc1-c1ncnc2c1ncn2[C@@H]1CCCCO1.

What is the InChIKey of tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate?

The InChIKey is YBXZEACTWNHOIK-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H36N8O4/c1-22-14-15-23(41-34(45)26-19-43(35(46)48-36(2,3)4)28-12-6-5-10-24(26)28)18-27(22)42-32-25(11-9-16-37-32)30-31-33(39-20-38-30)44(21-40-31)29-13-7-8-17-47-29/h5-6,9-12,14-16,18-21,29H,7-8,13,17H2,1-4H3,(H,37,42)(H,41,45)/t29-/m0/s1.

What are the key properties of tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate?

tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate has a molecular weight of 644.74 g/mol, XLogP of 7.63, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate is sourced from PubChem (CID 170168217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).