4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid

C29H30ClN7O6 — CID 129249320

About 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid

4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (PubChem CID 129249320) has the molecular formula C29H30ClN7O6 and a molecular weight of 608.06 g/mol. Its IUPAC name is 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
• PubChem CID: 129249320
• Molecular Formula: C29H30ClN7O6
• Molecular Weight: 608.06 g/mol
• Exact Mass: 607.19
• IUPAC Name: 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
• SMILES: Cn1c(C(Cc2ccncc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)O)c(=O)n2C
• InChI: InChI=1S/C29H30ClN7O6/c1-29(2,3)43-26(39)32-20(13-16-9-11-31-12-10-16)23-33-24-22(34(23)4)25(38)36(27(40)35(24)5)15-17-14-18-19(30)7-6-8-21(18)37(17)28(41)42/h6-12,14,20H,13,15H2,1-5H3,(H,32,39)(H,41,42)
• InChIKey: CCRHWFPQXSMBQP-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 155.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.06
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?

The IUPAC name of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (CID 129249320) is 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid.

What is the SMILES notation for 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?

The canonical SMILES for 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is Cn1c(C(Cc2ccncc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)O)c(=O)n2C.

What is the InChIKey of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?

The InChIKey is CCRHWFPQXSMBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O6/c1-29(2,3)43-26(39)32-20(13-16-9-11-31-12-10-16)23-33-24-22(34(23)4)25(38)36(27(40)35(24)5)15-17-14-18-19(30)7-6-8-21(18)37(17)28(41)42/h6-12,14,20H,13,15H2,1-5H3,(H,32,39)(H,41,42).

What are the key properties of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?

4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid has a molecular weight of 608.06 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is sourced from PubChem (CID 129249320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).