tert-butyl N-[2-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]ethyl]-N-methylcarbamate

C30H37N7O5S — CID 145440767

About tert-butyl N-[2-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]ethyl]-N-methylcarbamate (PubChem CID 145440767) has the molecular formula C30H37N7O5S and a molecular weight of 607.74 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]ethyl]-N-methylcarbamate
• PubChem CID: 145440767
• Molecular Formula: C30H37N7O5S
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.26
• IUPAC Name: tert-butyl N-[2-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]ethyl]-N-methylcarbamate
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)nc2n1-c1cccc(N=S(C)(C)=O)c1
• InChI: InChI=1S/C30H37N7O5S/c1-8-16-36-27(38)25-20-31-28(33-26(25)37(36)23-11-9-10-22(19-23)34-43(6,7)40)32-21-12-14-24(15-13-21)41-18-17-35(5)29(39)42-30(2,3)4/h8-15,19-20H,1,16-18H2,2-7H3,(H,31,32,33)
• InChIKey: UTIZFZGGVVGJNK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 132.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]ethyl]-N-methylcarbamate (CID 145440767) is tert-butyl N-[2-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]ethyl]-N-methylcarbamate is C=CCn1c(=O)c2cnc(Nc3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)nc2n1-c1cccc(N=S(C)(C)=O)c1.

What is the InChIKey of tert-butyl N-[2-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]ethyl]-N-methylcarbamate?

The InChIKey is UTIZFZGGVVGJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O5S/c1-8-16-36-27(38)25-20-31-28(33-26(25)37(36)23-11-9-10-22(19-23)34-43(6,7)40)32-21-12-14-24(15-13-21)41-18-17-35(5)29(39)42-30(2,3)4/h8-15,19-20H,1,16-18H2,2-7H3,(H,31,32,33).

What are the key properties of tert-butyl N-[2-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 607.74 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 145440767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).