3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol

C24H27FN6O — CID 5275693

IUPAC3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol
SMILESCCCCNc1cccc2c(-c3ccnc(NCCCO)n3)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C24H27FN6O/c1-2-3-13-26-21-7-4-6-20-22(19-12-15-28-24(29-19)27-14-5-16-32)23(30-31(20)21)17-8-10-18(25)11-9-17/h4,6-12,15,26,32H,2-3,5,13-14,16H2,1H3,(H,27,28,29)
InChIKeyAGHBQALSJZKTMH-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.60
Rot. Bonds10

About 3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol

3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol (PubChem CID 5275693) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol
PubChem CID5275693
Molecular FormulaC24H27FN6O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol
SMILESCCCCNc1cccc2c(-c3ccnc(NCCCO)n3)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C24H27FN6O/c1-2-3-13-26-21-7-4-6-20-22(19-12-15-28-24(29-19)27-14-5-16-32)23(30-31(20)21)17-8-10-18(25)11-9-17/h4,6-12,15,26,32H,2-3,5,13-14,16H2,1H3,(H,27,28,29)
InChIKeyAGHBQALSJZKTMH-UHFFFAOYSA-N
XLogP4.60
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol (CID 5275693) is 3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol is CCCCNc1cccc2c(-c3ccnc(NCCCO)n3)c(-c3ccc(F)cc3)nn12.
What is the InChIKey of 3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol?
The InChIKey is AGHBQALSJZKTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O/c1-2-3-13-26-21-7-4-6-20-22(19-12-15-28-24(29-19)27-14-5-16-32)23(30-31(20)21)17-8-10-18(25)11-9-17/h4,6-12,15,26,32H,2-3,5,13-14,16H2,1H3,(H,27,28,29).
What are the key properties of 3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol?
3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol has a molecular weight of 434.52 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 5275693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).