(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol

C23H28N6O2S — CID 46910850

IUPAC(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ccsc4)cc3)nc(N[C@H](CO)[C@@H](C)O)nc12
InChIInChI=1S/C23H28N6O2S/c1-14(2)19-11-25-29-21(19)27-22(26-20(12-30)15(3)31)28-23(29)24-10-16-4-6-17(7-5-16)18-8-9-32-13-18/h4-9,11,13-15,20,30-31H,10,12H2,1-3H3,(H2,24,26,27,28)/t15-,20-/m1/s1
InChIKeyLWQGYJWOXXBKID-FOIQADDNSA-N
MW452.58 g/mol
LogP3.74
Rot. Bonds9

About (2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol

(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol (PubChem CID 46910850) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is (2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol.

Molecular Properties

Compound Name(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol
PubChem CID46910850
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ccsc4)cc3)nc(N[C@H](CO)[C@@H](C)O)nc12
InChIInChI=1S/C23H28N6O2S/c1-14(2)19-11-25-29-21(19)27-22(26-20(12-30)15(3)31)28-23(29)24-10-16-4-6-17(7-5-16)18-8-9-32-13-18/h4-9,11,13-15,20,30-31H,10,12H2,1-3H3,(H2,24,26,27,28)/t15-,20-/m1/s1
InChIKeyLWQGYJWOXXBKID-FOIQADDNSA-N
XLogP3.74
TPSA107.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol?
The IUPAC name of (2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol (CID 46910850) is (2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol.
What is the SMILES notation for (2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol?
The canonical SMILES for (2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol is CC(C)c1cnn2c(NCc3ccc(-c4ccsc4)cc3)nc(N[C@H](CO)[C@@H](C)O)nc12.
What is the InChIKey of (2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol?
The InChIKey is LWQGYJWOXXBKID-FOIQADDNSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-14(2)19-11-25-29-21(19)27-22(26-20(12-30)15(3)31)28-23(29)24-10-16-4-6-17(7-5-16)18-8-9-32-13-18/h4-9,11,13-15,20,30-31H,10,12H2,1-3H3,(H2,24,26,27,28)/t15-,20-/m1/s1.
What are the key properties of (2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol?
(2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol has a molecular weight of 452.58 g/mol, XLogP of 3.74, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol is sourced from PubChem (CID 46910850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).