3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine

C27H28N4O3S — CID 118665058

IUPAC3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCCC6)CC5)cc4)cnc23)c1
InChIInChI=1S/C27H28N4O3S/c1-35(32,33)24-6-4-5-21(15-24)25-17-29-31-18-22(16-28-26(25)31)20-7-9-23(10-8-20)34-27(11-12-27)19-30-13-2-3-14-30/h4-10,15-18H,2-3,11-14,19H2,1H3
InChIKeyRQPUFTZUNNDAFD-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.47
Rot. Bonds7

About 3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine

3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 118665058) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID118665058
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCCC6)CC5)cc4)cnc23)c1
InChIInChI=1S/C27H28N4O3S/c1-35(32,33)24-6-4-5-21(15-24)25-17-29-31-18-22(16-28-26(25)31)20-7-9-23(10-8-20)34-27(11-12-27)19-30-13-2-3-14-30/h4-10,15-18H,2-3,11-14,19H2,1H3
InChIKeyRQPUFTZUNNDAFD-UHFFFAOYSA-N
XLogP4.47
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[4-(3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
CID 5329447
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
4-(2-{3-[3-(Thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)morpholine
CID 5329448
6-(4-Methoxyphenyl)-3-(3-thienyl)-pyrazolo(1,5-a)pyrimidine
CID 5329468
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
US9580437, Example 12
CID 121433042
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine (CID 118665058) is 3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine is CS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCCC6)CC5)cc4)cnc23)c1.
What is the InChIKey of 3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is RQPUFTZUNNDAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-35(32,33)24-6-4-5-21(15-24)25-17-29-31-18-22(16-28-26(25)31)20-7-9-23(10-8-20)34-27(11-12-27)19-30-13-2-3-14-30/h4-10,15-18H,2-3,11-14,19H2,1H3.
What are the key properties of 3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 488.61 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylphenyl)-6-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118665058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).