3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide

C27H35FN10O4S — CID 169210690

IUPAC3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide
SMILESNc1nc(N2CCC[C@@H](CN3CCN(c4ccc(OCCCS(N)(=O)=O)cc4F)CC3)C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C27H35FN10O4S/c28-21-16-20(41-14-3-15-43(30,39)40)6-7-22(21)36-11-9-35(10-12-36)17-19-4-1-8-37(18-19)26-32-25(29)38-27(33-26)31-24(34-38)23-5-2-13-42-23/h2,5-7,13,16,19H,1,3-4,8-12,14-15,17-18H2,(H2,30,39,40)(H2,29,31,32,33,34)/t19-/m0/s1
InChIKeyLWZSXWJHSTURBV-IBGZPJMESA-N
MW614.71 g/mol
LogP1.60
Rot. Bonds10

About 3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide

3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide (PubChem CID 169210690) has the molecular formula C27H35FN10O4S and a molecular weight of 614.71 g/mol. Its IUPAC name is 3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide
PubChem CID169210690
Molecular FormulaC27H35FN10O4S
Molecular Weight614.71 g/mol
Exact Mass614.25
IUPAC Name3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide
SMILESNc1nc(N2CCC[C@@H](CN3CCN(c4ccc(OCCCS(N)(=O)=O)cc4F)CC3)C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C27H35FN10O4S/c28-21-16-20(41-14-3-15-43(30,39)40)6-7-22(21)36-11-9-35(10-12-36)17-19-4-1-8-37(18-19)26-32-25(29)38-27(33-26)31-24(34-38)23-5-2-13-42-23/h2,5-7,13,16,19H,1,3-4,8-12,14-15,17-18H2,(H2,30,39,40)(H2,29,31,32,33,34)/t19-/m0/s1
InChIKeyLWZSXWJHSTURBV-IBGZPJMESA-N
XLogP1.60
TPSA174.24 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide?
The IUPAC name of 3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide (CID 169210690) is 3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide.
What is the SMILES notation for 3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide?
The canonical SMILES for 3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide is Nc1nc(N2CCC[C@@H](CN3CCN(c4ccc(OCCCS(N)(=O)=O)cc4F)CC3)C2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide?
The InChIKey is LWZSXWJHSTURBV-IBGZPJMESA-N. The full InChI is InChI=1S/C27H35FN10O4S/c28-21-16-20(41-14-3-15-43(30,39)40)6-7-22(21)36-11-9-35(10-12-36)17-19-4-1-8-37(18-19)26-32-25(29)38-27(33-26)31-24(34-38)23-5-2-13-42-23/h2,5-7,13,16,19H,1,3-4,8-12,14-15,17-18H2,(H2,30,39,40)(H2,29,31,32,33,34)/t19-/m0/s1.
What are the key properties of 3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide?
3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide has a molecular weight of 614.71 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-fluorophenoxy]propane-1-sulfonamide is sourced from PubChem (CID 169210690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).