4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide

C25H33N13O2S — CID 21103743

About 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide

4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide (PubChem CID 21103743) has the molecular formula C25H33N13O2S and a molecular weight of 579.70 g/mol. Its IUPAC name is 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide
• PubChem CID: 21103743
• Molecular Formula: C25H33N13O2S
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.26
• IUPAC Name: 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide
• SMILES: N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(S(=O)(=O)Nc4ccc5cn[nH]c5c4)cc3)nc(N3C[C@@H](N)[C@@H](N)C3)n2)C1
• InChI: InChI=1S/C25H33N13O2S/c26-15-7-16(27)11-37(10-15)24-32-23(33-25(34-24)38-12-20(28)21(29)13-38)31-17-3-5-19(6-4-17)41(39,40)36-18-2-1-14-9-30-35-22(14)8-18/h1-6,8-9,15-16,20-21,36H,7,10-13,26-29H2,(H,30,35)(H,31,32,33,34)/t15-,16+,20-,21+
• InChIKey: PUEPSFVXTQGHNB-LPTDTENNSA-N
• XLogP: -0.37
• TPSA: 236.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide?

The IUPAC name of 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide (CID 21103743) is 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide?

The canonical SMILES for 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(S(=O)(=O)Nc4ccc5cn[nH]c5c4)cc3)nc(N3C[C@@H](N)[C@@H](N)C3)n2)C1.

What is the InChIKey of 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide?

The InChIKey is PUEPSFVXTQGHNB-LPTDTENNSA-N. The full InChI is InChI=1S/C25H33N13O2S/c26-15-7-16(27)11-37(10-15)24-32-23(33-25(34-24)38-12-20(28)21(29)13-38)31-17-3-5-19(6-4-17)41(39,40)36-18-2-1-14-9-30-35-22(14)8-18/h1-6,8-9,15-16,20-21,36H,7,10-13,26-29H2,(H,30,35)(H,31,32,33,34)/t15-,16+,20-,21+.

What are the key properties of 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide?

4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide has a molecular weight of 579.70 g/mol, XLogP of -0.37, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 21103743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).