N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline

C27H31ClN6O — CID 154683733

IUPACN-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline
SMILESCC(C)(C)c1noc(C23CCC(CNc4cccc(-c5cnn6cc(Cl)cnc56)c4)(CC2)CC3)n1
InChIInChI=1S/C27H31ClN6O/c1-25(2,3)23-32-24(35-33-23)27-10-7-26(8-11-27,9-12-27)17-30-20-6-4-5-18(13-20)21-15-31-34-16-19(28)14-29-22(21)34/h4-6,13-16,30H,7-12,17H2,1-3H3
InChIKeyJSMQYCUIWBSWMV-UHFFFAOYSA-N
MW491.04 g/mol
LogP6.43
Rot. Bonds5

About N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline

N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline (PubChem CID 154683733) has the molecular formula C27H31ClN6O and a molecular weight of 491.04 g/mol. Its IUPAC name is N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline.

Molecular Properties

Compound NameN-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline
PubChem CID154683733
Molecular FormulaC27H31ClN6O
Molecular Weight491.04 g/mol
Exact Mass490.22
IUPAC NameN-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline
SMILESCC(C)(C)c1noc(C23CCC(CNc4cccc(-c5cnn6cc(Cl)cnc56)c4)(CC2)CC3)n1
InChIInChI=1S/C27H31ClN6O/c1-25(2,3)23-32-24(35-33-23)27-10-7-26(8-11-27,9-12-27)17-30-20-6-4-5-18(13-20)21-15-31-34-16-19(28)14-29-22(21)34/h4-6,13-16,30H,7-12,17H2,1-3H3
InChIKeyJSMQYCUIWBSWMV-UHFFFAOYSA-N
XLogP6.43
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline with MolForge

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Launch Full Analysis

Related Compounds

N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
CID 154683621
5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine
CID 155060431
3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
CID 154683613
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline
CID 154683618
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-4-pyridinyl)aniline
CID 154683223
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline
CID 154683602
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
CID 154683351
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-2-(oxan-4-yl)acetamide
CID 171473130
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474276
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474136
N-[3-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide
CID 10133022
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 155060741

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline?
The IUPAC name of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline (CID 154683733) is N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline.
What is the SMILES notation for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline?
The canonical SMILES for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline is CC(C)(C)c1noc(C23CCC(CNc4cccc(-c5cnn6cc(Cl)cnc56)c4)(CC2)CC3)n1.
What is the InChIKey of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline?
The InChIKey is JSMQYCUIWBSWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O/c1-25(2,3)23-32-24(35-33-23)27-10-7-26(8-11-27,9-12-27)17-30-20-6-4-5-18(13-20)21-15-31-34-16-19(28)14-29-22(21)34/h4-6,13-16,30H,7-12,17H2,1-3H3.
What are the key properties of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline?
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline has a molecular weight of 491.04 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline is sourced from PubChem (CID 154683733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).