tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate

C27H38ClN7O3 — CID 146603090

About tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate

tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate (PubChem CID 146603090) has the molecular formula C27H38ClN7O3 and a molecular weight of 544.10 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate
• PubChem CID: 146603090
• Molecular Formula: C27H38ClN7O3
• Molecular Weight: 544.10 g/mol
• Exact Mass: 543.27
• IUPAC Name: tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate
• SMILES: C=Cc1c(NC)ncnc1N1CCC(NC(=O)OC(C)(C)C)(C(=O)NC(CCN)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C27H38ClN7O3/c1-6-20-22(30-5)31-17-32-23(20)35-15-12-27(13-16-35,34-25(37)38-26(2,3)4)24(36)33-21(11-14-29)18-7-9-19(28)10-8-18/h6-10,17,21H,1,11-16,29H2,2-5H3,(H,33,36)(H,34,37)(H,30,31,32)
• InChIKey: FCVAIYQBCJBTPC-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 134.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.10
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate (CID 146603090) is tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate is C=Cc1c(NC)ncnc1N1CCC(NC(=O)OC(C)(C)C)(C(=O)NC(CCN)c2ccc(Cl)cc2)CC1.

What is the InChIKey of tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate?

The InChIKey is FCVAIYQBCJBTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN7O3/c1-6-20-22(30-5)31-17-32-23(20)35-15-12-27(13-16-35,34-25(37)38-26(2,3)4)24(36)33-21(11-14-29)18-7-9-19(28)10-8-18/h6-10,17,21H,1,11-16,29H2,2-5H3,(H,33,36)(H,34,37)(H,30,31,32).

What are the key properties of tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate?

tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 544.10 g/mol, XLogP of 3.88, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 146603090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).