tert-butyl N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]carbamate

C26H28ClN9O4 — CID 129269745

About tert-butyl N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]carbamate

tert-butyl N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]carbamate (PubChem CID 129269745) has the molecular formula C26H28ClN9O4 and a molecular weight of 566.02 g/mol. Its IUPAC name is tert-butyl N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]carbamate
• PubChem CID: 129269745
• Molecular Formula: C26H28ClN9O4
• Molecular Weight: 566.02 g/mol
• Exact Mass: 565.20
• IUPAC Name: tert-butyl N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]carbamate
• SMILES: Cn1c(Nc2ccnc(CNC(=O)OC(C)(C)C)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
• InChI: InChI=1S/C26H28ClN9O4/c1-26(2,3)40-24(38)29-12-19-28-10-9-18(31-19)32-23-33-21-20(34(23)4)22(37)36(25(39)35(21)5)13-14-11-15-16(27)7-6-8-17(15)30-14/h6-11,30H,12-13H2,1-5H3,(H,29,38)(H,28,31,32,33)
• InChIKey: VUNDTIGQJCGRME-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 153.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.02
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]carbamate (CID 129269745) is tert-butyl N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]carbamate is Cn1c(Nc2ccnc(CNC(=O)OC(C)(C)C)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.

What is the InChIKey of tert-butyl N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]carbamate?

The InChIKey is VUNDTIGQJCGRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN9O4/c1-26(2,3)40-24(38)29-12-19-28-10-9-18(31-19)32-23-33-21-20(34(23)4)22(37)36(25(39)35(21)5)13-14-11-15-16(27)7-6-8-17(15)30-14/h6-11,30H,12-13H2,1-5H3,(H,29,38)(H,28,31,32,33).

What are the key properties of tert-butyl N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]carbamate?

tert-butyl N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]carbamate has a molecular weight of 566.02 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]methyl]carbamate is sourced from PubChem (CID 129269745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).