methyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate

C22H23N5O2 — CID 58173330

IUPACmethyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate
SMILESCOC(=O)CCCCCc1cc(N)n2ncc(-c3cnc4ccccc4c3)c2n1
InChIInChI=1S/C22H23N5O2/c1-29-21(28)10-4-2-3-8-17-12-20(23)27-22(26-17)18(14-25-27)16-11-15-7-5-6-9-19(15)24-13-16/h5-7,9,11-14H,2-4,8,10,23H2,1H3
InChIKeyPZUMOIROHAFFII-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.80
Rot. Bonds7

About methyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate

methyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate (PubChem CID 58173330) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate
PubChem CID58173330
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Namemethyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate
SMILESCOC(=O)CCCCCc1cc(N)n2ncc(-c3cnc4ccccc4c3)c2n1
InChIInChI=1S/C22H23N5O2/c1-29-21(28)10-4-2-3-8-17-12-20(23)27-22(26-17)18(14-25-27)16-11-15-7-5-6-9-19(15)24-13-16/h5-7,9,11-14H,2-4,8,10,23H2,1H3
InChIKeyPZUMOIROHAFFII-UHFFFAOYSA-N
XLogP3.80
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
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 methyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate?
The IUPAC name of methyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate (CID 58173330) is methyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate.
What is the SMILES notation for methyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate?
The canonical SMILES for methyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate is COC(=O)CCCCCc1cc(N)n2ncc(-c3cnc4ccccc4c3)c2n1.
What is the InChIKey of methyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate?
The InChIKey is PZUMOIROHAFFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-29-21(28)10-4-2-3-8-17-12-20(23)27-22(26-17)18(14-25-27)16-11-15-7-5-6-9-19(15)24-13-16/h5-7,9,11-14H,2-4,8,10,23H2,1H3.
What are the key properties of methyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate?
methyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate has a molecular weight of 389.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoate is sourced from PubChem (CID 58173330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).