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

C27H33N13O2S — CID 58949338

IUPAC4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3-imidazol-1-ylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(NCCCn3ccnc3)nc(Nc3ccc(S(=O)(=O)Nc4ccc5cn[nH]c5c4)cc3)n2)C1
InChIInChI=1S/C27H33N13O2S/c28-19-12-20(29)16-40(15-19)27-35-25(31-8-1-10-39-11-9-30-17-39)34-26(36-27)33-21-4-6-23(7-5-21)43(41,42)38-22-3-2-18-14-32-37-24(18)13-22/h2-7,9,11,13-14,17,19-20,38H,1,8,10,12,15-16,28-29H2,(H,32,37)(H2,31,33,34,35,36)/t19-,20+
InChIKeyCAFFRSSPFVDYQY-BGYRXZFFSA-N
MW603.72 g/mol
LogP1.86
Rot. Bonds11

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

4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3-imidazol-1-ylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide (PubChem CID 58949338) has the molecular formula C27H33N13O2S and a molecular weight of 603.72 g/mol. Its IUPAC name is 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3-imidazol-1-ylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3-imidazol-1-ylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide
PubChem CID58949338
Molecular FormulaC27H33N13O2S
Molecular Weight603.72 g/mol
Exact Mass603.26
IUPAC Name4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3-imidazol-1-ylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(NCCCn3ccnc3)nc(Nc3ccc(S(=O)(=O)Nc4ccc5cn[nH]c5c4)cc3)n2)C1
InChIInChI=1S/C27H33N13O2S/c28-19-12-20(29)16-40(15-19)27-35-25(31-8-1-10-39-11-9-30-17-39)34-26(36-27)33-21-4-6-23(7-5-21)43(41,42)38-22-3-2-18-14-32-37-24(18)13-22/h2-7,9,11,13-14,17,19-20,38H,1,8,10,12,15-16,28-29H2,(H,32,37)(H2,31,33,34,35,36)/t19-,20+
InChIKeyCAFFRSSPFVDYQY-BGYRXZFFSA-N
XLogP1.86
TPSA210.68 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 51.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3-imidazol-1-ylpropylamino)-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-(3-imidazol-1-ylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide (CID 58949338) is 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3-imidazol-1-ylpropylamino)-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-(3-imidazol-1-ylpropylamino)-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-(3-imidazol-1-ylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide is N[C@@H]1C[C@H](N)CN(c2nc(NCCCn3ccnc3)nc(Nc3ccc(S(=O)(=O)Nc4ccc5cn[nH]c5c4)cc3)n2)C1.
What is the InChIKey of 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3-imidazol-1-ylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide?
The InChIKey is CAFFRSSPFVDYQY-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H33N13O2S/c28-19-12-20(29)16-40(15-19)27-35-25(31-8-1-10-39-11-9-30-17-39)34-26(36-27)33-21-4-6-23(7-5-21)43(41,42)38-22-3-2-18-14-32-37-24(18)13-22/h2-7,9,11,13-14,17,19-20,38H,1,8,10,12,15-16,28-29H2,(H,32,37)(H2,31,33,34,35,36)/t19-,20+.
What are the key properties of 4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3-imidazol-1-ylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide?
4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3-imidazol-1-ylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide has a molecular weight of 603.72 g/mol, XLogP of 1.86, 11 rotatable bonds, 6 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-(3-imidazol-1-ylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(1H-indazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 58949338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).