3-[[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 67133577

IUPAC3-[[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(CCO)Nc1nc(NCc2ccc(-c3ccsc3)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C23H28N6OS/c1-15(2)20-13-25-29-21(20)27-22(26-16(3)8-10-30)28-23(29)24-12-17-4-6-18(7-5-17)19-9-11-31-14-19/h4-7,9,11,13-16,30H,8,10,12H2,1-3H3,(H2,24,26,27,28)
InChIKeyBBMPJJZLHGTQOL-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.77
Rot. Bonds9

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

3-[[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 67133577) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is 3-[[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 Name3-[[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 CID67133577
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Name3-[[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(CCO)Nc1nc(NCc2ccc(-c3ccsc3)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C23H28N6OS/c1-15(2)20-13-25-29-21(20)27-22(26-16(3)8-10-30)28-23(29)24-12-17-4-6-18(7-5-17)19-9-11-31-14-19/h4-7,9,11,13-16,30H,8,10,12H2,1-3H3,(H2,24,26,27,28)
InChIKeyBBMPJJZLHGTQOL-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[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 3-[[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 67133577) is 3-[[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 3-[[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 3-[[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(CCO)Nc1nc(NCc2ccc(-c3ccsc3)cc2)n2ncc(C(C)C)c2n1.
What is the InChIKey of 3-[[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 BBMPJJZLHGTQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-15(2)20-13-25-29-21(20)27-22(26-16(3)8-10-30)28-23(29)24-12-17-4-6-18(7-5-17)19-9-11-31-14-19/h4-7,9,11,13-16,30H,8,10,12H2,1-3H3,(H2,24,26,27,28).
What are the key properties of 3-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol?
3-[[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 3-[[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 67133577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).