tert-butyl N-[[1-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]furo[3,2-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C28H36N6O4 — CID 140580838

About tert-butyl N-[[1-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]furo[3,2-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]furo[3,2-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 140580838) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]furo[3,2-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]furo[3,2-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• PubChem CID: 140580838
• Molecular Formula: C28H36N6O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.28
• IUPAC Name: tert-butyl N-[[1-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]furo[3,2-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• SMILES: CC1(CNC(=O)OC(C)(C)C)CCN(c2nc(Nc3ccc4c(c3)NC(=O)C4(C)C)nc3ccoc23)CC1
• InChI: InChI=1S/C28H36N6O4/c1-26(2,3)38-25(36)29-16-28(6)10-12-34(13-11-28)22-21-19(9-14-37-21)32-24(33-22)30-17-7-8-18-20(15-17)31-23(35)27(18,4)5/h7-9,14-15H,10-13,16H2,1-6H3,(H,29,36)(H,31,35)(H,30,32,33)
• InChIKey: ZGXPNHZTUIUGBM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 121.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]furo[3,2-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]furo[3,2-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 140580838) is tert-butyl N-[[1-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]furo[3,2-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]furo[3,2-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]furo[3,2-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]methyl]carbamate is CC1(CNC(=O)OC(C)(C)C)CCN(c2nc(Nc3ccc4c(c3)NC(=O)C4(C)C)nc3ccoc23)CC1.

What is the InChIKey of tert-butyl N-[[1-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]furo[3,2-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The InChIKey is ZGXPNHZTUIUGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-26(2,3)38-25(36)29-16-28(6)10-12-34(13-11-28)22-21-19(9-14-37-21)32-24(33-22)30-17-7-8-18-20(15-17)31-23(35)27(18,4)5/h7-9,14-15H,10-13,16H2,1-6H3,(H,29,36)(H,31,35)(H,30,32,33).

What are the key properties of tert-butyl N-[[1-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]furo[3,2-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

tert-butyl N-[[1-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]furo[3,2-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 520.63 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]furo[3,2-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 140580838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).