(2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol

C24H29N7O3 — CID 70350349

IUPAC(2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ccccc4)nc3)nc(N[C@@H](CO)[C@H](O)CO)nc12
InChIInChI=1S/C24H29N7O3/c1-15(2)18-12-27-31-22(18)29-23(28-20(13-32)21(34)14-33)30-24(31)26-11-16-8-9-19(25-10-16)17-6-4-3-5-7-17/h3-10,12,15,20-21,32-34H,11,13-14H2,1-2H3,(H2,26,28,29,30)/t20-,21+/m0/s1
InChIKeyJSLFJDMVZDXRKH-LEWJYISDSA-N
MW463.54 g/mol
LogP2.05
Rot. Bonds10

About (2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol

(2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol (PubChem CID 70350349) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is (2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol.

Molecular Properties

Compound Name(2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol
PubChem CID70350349
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name(2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ccccc4)nc3)nc(N[C@@H](CO)[C@H](O)CO)nc12
InChIInChI=1S/C24H29N7O3/c1-15(2)18-12-27-31-22(18)29-23(28-20(13-32)21(34)14-33)30-24(31)26-11-16-8-9-19(25-10-16)17-6-4-3-5-7-17/h3-10,12,15,20-21,32-34H,11,13-14H2,1-2H3,(H2,26,28,29,30)/t20-,21+/m0/s1
InChIKeyJSLFJDMVZDXRKH-LEWJYISDSA-N
XLogP2.05
TPSA140.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol?
The IUPAC name of (2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol (CID 70350349) is (2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol.
What is the SMILES notation for (2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol?
The canonical SMILES for (2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol is CC(C)c1cnn2c(NCc3ccc(-c4ccccc4)nc3)nc(N[C@@H](CO)[C@H](O)CO)nc12.
What is the InChIKey of (2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol?
The InChIKey is JSLFJDMVZDXRKH-LEWJYISDSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-15(2)18-12-27-31-22(18)29-23(28-20(13-32)21(34)14-33)30-24(31)26-11-16-8-9-19(25-10-16)17-6-4-3-5-7-17/h3-10,12,15,20-21,32-34H,11,13-14H2,1-2H3,(H2,26,28,29,30)/t20-,21+/m0/s1.
What are the key properties of (2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol?
(2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol has a molecular weight of 463.54 g/mol, XLogP of 2.05, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol is sourced from PubChem (CID 70350349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).