2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine

C22H29FN6O — CID 146271300

IUPAC2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine
SMILESCCNCCc1ncc(F)cc1C1CCCN1c1ccn2ncc(COCC)c2n1
InChIInChI=1S/C22H29FN6O/c1-3-24-9-7-19-18(12-17(23)14-25-19)20-6-5-10-28(20)21-8-11-29-22(27-21)16(13-26-29)15-30-4-2/h8,11-14,20,24H,3-7,9-10,15H2,1-2H3
InChIKeyHVLHYYWPBMMWML-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.29
Rot. Bonds9

About 2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine

2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine (PubChem CID 146271300) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine
PubChem CID146271300
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine
SMILESCCNCCc1ncc(F)cc1C1CCCN1c1ccn2ncc(COCC)c2n1
InChIInChI=1S/C22H29FN6O/c1-3-24-9-7-19-18(12-17(23)14-25-19)20-6-5-10-28(20)21-8-11-29-22(27-21)16(13-26-29)15-30-4-2/h8,11-14,20,24H,3-7,9-10,15H2,1-2H3
InChIKeyHVLHYYWPBMMWML-UHFFFAOYSA-N
XLogP3.29
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2S)-2-[2-[2-(ethylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 153371908
ethyl 5-[(2R)-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86664567
4-[5-fluoro-3-[1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]-2-methylbutan-2-amine;methanethiol
CID 142338929
ethyl 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 123667329
5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 134468455
N-cyclopropyl-5-[(2R)-2-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68914782
ethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 121395070
ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86664565
methyl 5-[(2R)-2-[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67471116
5-[2-[2-[3-deuterio-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 161276739
5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67502090
5-[2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 156622117

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine?
The IUPAC name of 2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine (CID 146271300) is 2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine.
What is the SMILES notation for 2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine?
The canonical SMILES for 2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine is CCNCCc1ncc(F)cc1C1CCCN1c1ccn2ncc(COCC)c2n1.
What is the InChIKey of 2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine?
The InChIKey is HVLHYYWPBMMWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-3-24-9-7-19-18(12-17(23)14-25-19)20-6-5-10-28(20)21-8-11-29-22(27-21)16(13-26-29)15-30-4-2/h8,11-14,20,24H,3-7,9-10,15H2,1-2H3.
What are the key properties of 2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine?
2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine has a molecular weight of 412.51 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[3-(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-N-ethylethanamine is sourced from PubChem (CID 146271300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).