6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

C29H30N4O3S — CID 118664852

IUPAC6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6C7CCC6CC7)CC5)cc4)cnc23)c1
InChIInChI=1S/C29H30N4O3S/c1-37(34,35)26-4-2-3-21(15-26)27-17-31-33-18-22(16-30-28(27)33)20-5-11-25(12-6-20)36-29(13-14-29)19-32-23-7-8-24(32)10-9-23/h2-6,11-12,15-18,23-24H,7-10,13-14,19H2,1H3
InChIKeyUVJYRDWITCQGAK-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.01
Rot. Bonds7

About 6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 118664852) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID118664852
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6C7CCC6CC7)CC5)cc4)cnc23)c1
InChIInChI=1S/C29H30N4O3S/c1-37(34,35)26-4-2-3-21(15-26)27-17-31-33-18-22(16-30-28(27)33)20-5-11-25(12-6-20)36-29(13-14-29)19-32-23-7-8-24(32)10-9-23/h2-6,11-12,15-18,23-24H,7-10,13-14,19H2,1H3
InChIKeyUVJYRDWITCQGAK-UHFFFAOYSA-N
XLogP5.01
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-{4-[3-(Thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)piperidine
CID 5329450
4-(2-{4-[3-(Thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)morpholine
CID 5329446
Dimethyl(3-{4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}propyl)amine
CID 5329449
Benzyl(2-methoxyethyl)(2-{4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)amine
CID 5329451
7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958027
1-(1-Benzyl-piperidin-4-yl)-4-(4-methanesulfonyl-phenoxy)-1H-pyrazolo[3,4-d]pyrimidine
CID 57965040
4-[6-[4-[2-(1-Piperidinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664628
4-[6-[4-[1,1-Dimethyl-2-(1-piperidinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664795
4-[6-[4-[2-(1-Pyrrolidinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664894
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-amine
CID 67479243
3-(4-Methoxyphenyl)-6-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1481811
[8-(3-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-amine
CID 67479013

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (CID 118664852) is 6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is CS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6C7CCC6CC7)CC5)cc4)cnc23)c1.
What is the InChIKey of 6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is UVJYRDWITCQGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-37(34,35)26-4-2-3-21(15-26)27-17-31-33-18-22(16-30-28(27)33)20-5-11-25(12-6-20)36-29(13-14-29)19-32-23-7-8-24(32)10-9-23/h2-6,11-12,15-18,23-24H,7-10,13-14,19H2,1H3.
What are the key properties of 6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 514.65 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118664852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).