tert-butyl N-[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C34H43N7O6S — CID 140927960

About tert-butyl N-[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 140927960) has the molecular formula C34H43N7O6S and a molecular weight of 677.83 g/mol. Its IUPAC name is tert-butyl N-[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 140927960
• Molecular Formula: C34H43N7O6S
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.30
• IUPAC Name: tert-butyl N-[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=NC(=O)OC(C)(C)C)c4)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC
• InChI: InChI=1S/C34H43N7O6S/c1-22-31(25-12-13-27(45-6)28(19-25)46-7)32-36-30(40-16-14-39(15-17-40)23(2)42)20-29(41(32)37-22)35-21-24-10-9-11-26(18-24)48(8,44)38-33(43)47-34(3,4)5/h9-13,18-20,35H,14-17,21H2,1-8H3
• InChIKey: BDKDMDTTYJRSEO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 139.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of tert-butyl N-[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 140927960) is tert-butyl N-[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for tert-butyl N-[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=NC(=O)OC(C)(C)C)c4)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC.

What is the InChIKey of tert-butyl N-[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is BDKDMDTTYJRSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O6S/c1-22-31(25-12-13-27(45-6)28(19-25)46-7)32-36-30(40-16-14-39(15-17-40)23(2)42)20-29(41(32)37-22)35-21-24-10-9-11-26(18-24)48(8,44)38-33(43)47-34(3,4)5/h9-13,18-20,35H,14-17,21H2,1-8H3.

What are the key properties of tert-butyl N-[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

tert-butyl N-[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 677.83 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 140927960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).