4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide

C22H23N7O3S — CID 157453060

About 4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide

4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide (PubChem CID 157453060) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 157453060
• Molecular Formula: C22H23N7O3S
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.16
• IUPAC Name: 4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc(S(N)(=O)=O)cc3)nc12
• InChI: InChI=1S/C22H23N7O3S/c1-13-15(9-21(30)26-13)8-16-12-25-29-20(27-17-4-5-17)10-19(28-22(16)29)24-11-14-2-6-18(7-3-14)33(23,31)32/h2-3,6-8,10,12,17,27H,1,4-5,9,11H2,(H,24,28)(H,26,30)(H2,23,31,32)/b15-8+
• InChIKey: GABCKLAXBYUPGT-OVCLIPMQSA-N
• XLogP: 1.98
• TPSA: 143.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide?

The IUPAC name of 4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide (CID 157453060) is 4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc(S(N)(=O)=O)cc3)nc12.

What is the InChIKey of 4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide?

The InChIKey is GABCKLAXBYUPGT-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-13-15(9-21(30)26-13)8-16-12-25-29-20(27-17-4-5-17)10-19(28-22(16)29)24-11-14-2-6-18(7-3-14)33(23,31)32/h2-3,6-8,10,12,17,27H,1,4-5,9,11H2,(H,24,28)(H,26,30)(H2,23,31,32)/b15-8+.

What are the key properties of 4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide?

4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide has a molecular weight of 465.54 g/mol, XLogP of 1.98, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 157453060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).