tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

C32H37ClN8O6 — CID 129249354

About tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129249354) has the molecular formula C32H37ClN8O6 and a molecular weight of 665.15 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 129249354
• Molecular Formula: C32H37ClN8O6
• Molecular Weight: 665.15 g/mol
• Exact Mass: 664.25
• IUPAC Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• SMILES: Cn1c(Nc2ccc(CNC(=O)OC(C)(C)C)nc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
• InChI: InChI=1S/C32H37ClN8O6/c1-31(2,3)46-28(43)35-15-18-12-13-19(16-34-18)36-27-37-25-24(38(27)7)26(42)40(29(44)39(25)8)17-20-14-21-22(33)10-9-11-23(21)41(20)30(45)47-32(4,5)6/h9-14,16H,15,17H2,1-8H3,(H,35,43)(H,36,37)
• InChIKey: VJVFUNDQLWNJIM-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 156.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.15
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129249354) is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is Cn1c(Nc2ccc(CNC(=O)OC(C)(C)C)nc2)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-8-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The InChIKey is VJVFUNDQLWNJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN8O6/c1-31(2,3)46-28(43)35-15-18-12-13-19(16-34-18)36-27-37-25-24(38(27)7)26(42)40(29(44)39(25)8)17-20-14-21-22(33)10-9-11-23(21)41(20)30(45)47-32(4,5)6/h9-14,16H,15,17H2,1-8H3,(H,35,43)(H,36,37).

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

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 665.15 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129249354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).