tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate

C28H41N7O4 — CID 70570646

About tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate (PubChem CID 70570646) has the molecular formula C28H41N7O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
• PubChem CID: 70570646
• Molecular Formula: C28H41N7O4
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.32
• IUPAC Name: tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
• SMILES: CCN(CC)C(=O)N1CCN(c2ncc(-c3cccc(CN(C)C(=O)CNC(=O)OC(C)(C)C)c3)cn2)CC1
• InChI: InChI=1S/C28H41N7O4/c1-7-33(8-2)27(38)35-14-12-34(13-15-35)25-29-17-23(18-30-25)22-11-9-10-21(16-22)20-32(6)24(36)19-31-26(37)39-28(3,4)5/h9-11,16-18H,7-8,12-15,19-20H2,1-6H3,(H,31,37)
• InChIKey: WANPADDRCTZGAY-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 111.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate (CID 70570646) is tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate is CCN(CC)C(=O)N1CCN(c2ncc(-c3cccc(CN(C)C(=O)CNC(=O)OC(C)(C)C)c3)cn2)CC1.

What is the InChIKey of tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?

The InChIKey is WANPADDRCTZGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O4/c1-7-33(8-2)27(38)35-14-12-34(13-15-35)25-29-17-23(18-30-25)22-11-9-10-21(16-22)20-32(6)24(36)19-31-26(37)39-28(3,4)5/h9-11,16-18H,7-8,12-15,19-20H2,1-6H3,(H,31,37).

What are the key properties of tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate has a molecular weight of 539.68 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 70570646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).