4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine

C29H33ClFN5O3 — CID 91492880

IUPAC4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine
SMILESCCOC(OCC)(OCC)c1cc(-c2ccnc(NC3CCCC3)n2)c2cc(-c3ccc(F)cc3)nn2c1Cl
InChIInChI=1S/C29H33ClFN5O3/c1-4-37-29(38-5-2,39-6-3)23-17-22(24-15-16-32-28(34-24)33-21-9-7-8-10-21)26-18-25(35-36(26)27(23)30)19-11-13-20(31)14-12-19/h11-18,21H,4-10H2,1-3H3,(H,32,33,34)
InChIKeyKLHLJJHMHPHUCB-UHFFFAOYSA-N
MW554.07 g/mol
LogP6.83
Rot. Bonds11

About 4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine

4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine (PubChem CID 91492880) has the molecular formula C29H33ClFN5O3 and a molecular weight of 554.07 g/mol. Its IUPAC name is 4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine
PubChem CID91492880
Molecular FormulaC29H33ClFN5O3
Molecular Weight554.07 g/mol
Exact Mass553.23
IUPAC Name4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine
SMILESCCOC(OCC)(OCC)c1cc(-c2ccnc(NC3CCCC3)n2)c2cc(-c3ccc(F)cc3)nn2c1Cl
InChIInChI=1S/C29H33ClFN5O3/c1-4-37-29(38-5-2,39-6-3)23-17-22(24-15-16-32-28(34-24)33-21-9-7-8-10-21)26-18-25(35-36(26)27(23)30)19-11-13-20(31)14-12-19/h11-18,21H,4-10H2,1-3H3,(H,32,33,34)
InChIKeyKLHLJJHMHPHUCB-UHFFFAOYSA-N
XLogP6.83
TPSA82.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine?
The IUPAC name of 4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine (CID 91492880) is 4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine.
What is the SMILES notation for 4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine?
The canonical SMILES for 4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine is CCOC(OCC)(OCC)c1cc(-c2ccnc(NC3CCCC3)n2)c2cc(-c3ccc(F)cc3)nn2c1Cl.
What is the InChIKey of 4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine?
The InChIKey is KLHLJJHMHPHUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O3/c1-4-37-29(38-5-2,39-6-3)23-17-22(24-15-16-32-28(34-24)33-21-9-7-8-10-21)26-18-25(35-36(26)27(23)30)19-11-13-20(31)14-12-19/h11-18,21H,4-10H2,1-3H3,(H,32,33,34).
What are the key properties of 4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine?
4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine has a molecular weight of 554.07 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-2-(4-fluorophenyl)-6-(triethoxymethyl)pyrazolo[1,5-a]pyridin-4-yl]-N-cyclopentylpyrimidin-2-amine is sourced from PubChem (CID 91492880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).