6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane

C33H41N5O — CID 145001645

IUPAC6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane
SMILESCC.CCc1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCC7(CC6)CNC7)CC5)cc4)cnc23)c1
InChIInChI=1S/C31H35N5O.C2H6/c1-2-23-4-3-5-25(16-23)28-18-34-36-19-26(17-33-29(28)36)24-6-8-27(9-7-24)37-31(10-11-31)22-35-14-12-30(13-15-35)20-32-21-30;1-2/h3-9,16-19,32H,2,10-15,20-22H2,1H3;1-2H3
InChIKeyRMOFMRDEGHDRMK-UHFFFAOYSA-N
MW523.73 g/mol
LogP6.25
Rot. Bonds7

About 6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane

6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane (PubChem CID 145001645) has the molecular formula C33H41N5O and a molecular weight of 523.73 g/mol. Its IUPAC name is 6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane.

Molecular Properties

Compound Name6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane
PubChem CID145001645
Molecular FormulaC33H41N5O
Molecular Weight523.73 g/mol
Exact Mass523.33
IUPAC Name6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane
SMILESCC.CCc1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCC7(CC6)CNC7)CC5)cc4)cnc23)c1
InChIInChI=1S/C31H35N5O.C2H6/c1-2-23-4-3-5-25(16-23)28-18-34-36-19-26(17-33-29(28)36)24-6-8-27(9-7-24)37-31(10-11-31)22-35-14-12-30(13-15-35)20-32-21-30;1-2/h3-9,16-19,32H,2,10-15,20-22H2,1H3;1-2H3
InChIKeyRMOFMRDEGHDRMK-UHFFFAOYSA-N
XLogP6.25
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.73
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane?
The IUPAC name of 6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane (CID 145001645) is 6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane.
What is the SMILES notation for 6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane?
The canonical SMILES for 6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane is CC.CCc1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCC7(CC6)CNC7)CC5)cc4)cnc23)c1.
What is the InChIKey of 6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane?
The InChIKey is RMOFMRDEGHDRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O.C2H6/c1-2-23-4-3-5-25(16-23)28-18-34-36-19-26(17-33-29(28)36)24-6-8-27(9-7-24)37-31(10-11-31)22-35-14-12-30(13-15-35)20-32-21-30;1-2/h3-9,16-19,32H,2,10-15,20-22H2,1H3;1-2H3.
What are the key properties of 6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane?
6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane has a molecular weight of 523.73 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-ethylphenyl)pyrazolo[1,5-a]pyrimidine;ethane is sourced from PubChem (CID 145001645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).