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

C23H28N6OS — CID 46910673

IUPAC(2R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2ccc(-c3ccsc3)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C23H28N6OS/c1-4-19(13-30)26-22-27-21-20(15(2)3)12-25-29(21)23(28-22)24-11-16-5-7-17(8-6-16)18-9-10-31-14-18/h5-10,12,14-15,19,30H,4,11,13H2,1-3H3,(H2,24,26,27,28)/t19-/m1/s1
InChIKeyBXHUJHSWZZFZEC-LJQANCHMSA-N
MW436.59 g/mol
LogP4.77
Rot. Bonds9

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

(2R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol (PubChem CID 46910673) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is (2R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
PubChem CID46910673
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Name(2R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2ccc(-c3ccsc3)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C23H28N6OS/c1-4-19(13-30)26-22-27-21-20(15(2)3)12-25-29(21)23(28-22)24-11-16-5-7-17(8-6-16)18-9-10-31-14-18/h5-10,12,14-15,19,30H,4,11,13H2,1-3H3,(H2,24,26,27,28)/t19-/m1/s1
InChIKeyBXHUJHSWZZFZEC-LJQANCHMSA-N
XLogP4.77
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol (CID 46910673) is (2R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccsc3)cc2)n2ncc(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol?
The InChIKey is BXHUJHSWZZFZEC-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-4-19(13-30)26-22-27-21-20(15(2)3)12-25-29(21)23(28-22)24-11-16-5-7-17(8-6-16)18-9-10-31-14-18/h5-10,12,14-15,19,30H,4,11,13H2,1-3H3,(H2,24,26,27,28)/t19-/m1/s1.
What are the key properties of (2R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol?
(2R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol has a molecular weight of 436.59 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 46910673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).