tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate

C32H30ClN7O4 — CID 129249152

About tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate

tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129249152) has the molecular formula C32H30ClN7O4 and a molecular weight of 612.09 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 129249152
• Molecular Formula: C32H30ClN7O4
• Molecular Weight: 612.09 g/mol
• Exact Mass: 611.20
• IUPAC Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate
• SMILES: Cn1c(Nc2ccc(-c3ccccc3)cn2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
• InChI: InChI=1S/C32H30ClN7O4/c1-32(2,3)44-31(43)40-21(16-22-23(33)12-9-13-24(22)40)18-39-28(41)26-27(38(5)30(39)42)36-29(37(26)4)35-25-15-14-20(17-34-25)19-10-7-6-8-11-19/h6-17H,18H2,1-5H3,(H,34,35,36)
• InChIKey: XVKRIXLSQHPAGQ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 117.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.09
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate (CID 129249152) is tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate is Cn1c(Nc2ccc(-c3ccccc3)cn2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.

What is the InChIKey of tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate?

The InChIKey is XVKRIXLSQHPAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN7O4/c1-32(2,3)44-31(43)40-21(16-22-23(33)12-9-13-24(22)40)18-39-28(41)26-27(38(5)30(39)42)36-29(37(26)4)35-25-15-14-20(17-34-25)19-10-7-6-8-11-19/h6-17H,18H2,1-5H3,(H,34,35,36).

What are the key properties of tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate?

tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 612.09 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129249152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).