8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane

C26H26N4O3 — CID 654068

IUPAC8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCOc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
InChIInChI=1S/C26H26N4O3/c1-31-21-9-5-8-20(16-21)23-17-24-27-22(19-6-3-2-4-7-19)18-25(30(24)28-23)29-12-10-26(11-13-29)32-14-15-33-26/h2-9,16-18H,10-15H2,1H3
InChIKeyITVQPWMHJQULOF-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.42
Rot. Bonds4

About 8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 654068) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID654068
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCOc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
InChIInChI=1S/C26H26N4O3/c1-31-21-9-5-8-20(16-21)23-17-24-27-22(19-6-3-2-4-7-19)18-25(30(24)28-23)29-12-10-26(11-13-29)32-14-15-33-26/h2-9,16-18H,10-15H2,1H3
InChIKeyITVQPWMHJQULOF-UHFFFAOYSA-N
XLogP4.42
TPSA61.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine
CID 7440837
furan-2-yl-[4-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 44968166
2-(3-methoxyphenyl)-7-[(2S)-2-methylpiperidin-1-yl]-5-phenylpyrazolo[1,5-a]pyrimidine
CID 7440817
7-(2-ethylpiperidin-1-yl)-2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine
CID 3230076
[4-[2-(4-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone
CID 44602404
1-(3-methoxyphenyl)-N-[(7-morpholin-4-yl-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine
CID 58531133
8-(2-phenylquinolin-4-yl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 90461235
2-methyl-7-(4-methylpiperazin-1-yl)-5-phenylpyrazolo[1,5-a]pyrimidine
CID 170092679
N',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine
CID 3230082
(2S)-4-[5-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylmorpholine
CID 163266546
2-[3-[5-[3-(3-methoxyphenyl)pyrazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-5-methylpyrazol-1-yl]-N,N-dimethylethanamine
CID 166165021
5-methyl-2-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine
CID 82270537

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 654068) is 8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane is COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1.
What is the InChIKey of 8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is ITVQPWMHJQULOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-31-21-9-5-8-20(16-21)23-17-24-27-22(19-6-3-2-4-7-19)18-25(30(24)28-23)29-12-10-26(11-13-29)32-14-15-33-26/h2-9,16-18H,10-15H2,1H3.
What are the key properties of 8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 442.52 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 654068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).