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

C27H29N5O3S — CID 118664717

IUPAC3-(3-methylsulfonylphenyl)-6-[4-[1-(piperazin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCNCC6)CC5)cc4)cnc23)c1
InChIInChI=1S/C27H29N5O3S/c1-36(33,34)24-4-2-3-21(15-24)25-17-30-32-18-22(16-29-26(25)32)20-5-7-23(8-6-20)35-27(9-10-27)19-31-13-11-28-12-14-31/h2-8,15-18,28H,9-14,19H2,1H3
InChIKeyKONHLRZGUHCSOH-UHFFFAOYSA-N
MW503.63 g/mol
LogP3.28
Rot. Bonds7

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

3-(3-methylsulfonylphenyl)-6-[4-[1-(piperazin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 118664717) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperazin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3-methylsulfonylphenyl)-6-[4-[1-(piperazin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID118664717
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Name3-(3-methylsulfonylphenyl)-6-[4-[1-(piperazin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCNCC6)CC5)cc4)cnc23)c1
InChIInChI=1S/C27H29N5O3S/c1-36(33,34)24-4-2-3-21(15-24)25-17-30-32-18-22(16-29-26(25)32)20-5-7-23(8-6-20)35-27(9-10-27)19-31-13-11-28-12-14-31/h2-8,15-18,28H,9-14,19H2,1H3
InChIKeyKONHLRZGUHCSOH-UHFFFAOYSA-N
XLogP3.28
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperazin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperazin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine (CID 118664717) is 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperazin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperazin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperazin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine is CS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCNCC6)CC5)cc4)cnc23)c1.
What is the InChIKey of 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperazin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is KONHLRZGUHCSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-36(33,34)24-4-2-3-21(15-24)25-17-30-32-18-22(16-29-26(25)32)20-5-7-23(8-6-20)35-27(9-10-27)19-31-13-11-28-12-14-31/h2-8,15-18,28H,9-14,19H2,1H3.
What are the key properties of 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperazin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
3-(3-methylsulfonylphenyl)-6-[4-[1-(piperazin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 503.63 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylphenyl)-6-[4-[1-(piperazin-1-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118664717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).