6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

C28H32N4O3S — CID 118664831

IUPAC6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(CN1CCCCC1)Oc1ccc(-c2cnc3c(-c4cccc(S(C)(=O)=O)c4)cnn3c2)cc1
InChIInChI=1S/C28H32N4O3S/c1-28(2,20-31-14-5-4-6-15-31)35-24-12-10-21(11-13-24)23-17-29-27-26(18-30-32(27)19-23)22-8-7-9-25(16-22)36(3,33)34/h7-13,16-19H,4-6,14-15,20H2,1-3H3
InChIKeyNNXVPIWNQQBYSB-UHFFFAOYSA-N
MW504.66 g/mol
LogP5.11
Rot. Bonds7

About 6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 118664831) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID118664831
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(CN1CCCCC1)Oc1ccc(-c2cnc3c(-c4cccc(S(C)(=O)=O)c4)cnn3c2)cc1
InChIInChI=1S/C28H32N4O3S/c1-28(2,20-31-14-5-4-6-15-31)35-24-12-10-21(11-13-24)23-17-29-27-26(18-30-32(27)19-23)22-8-7-9-25(16-22)36(3,33)34/h7-13,16-19H,4-6,14-15,20H2,1-3H3
InChIKeyNNXVPIWNQQBYSB-UHFFFAOYSA-N
XLogP5.11
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (CID 118664831) is 6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is CC(C)(CN1CCCCC1)Oc1ccc(-c2cnc3c(-c4cccc(S(C)(=O)=O)c4)cnn3c2)cc1.
What is the InChIKey of 6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is NNXVPIWNQQBYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-28(2,20-31-14-5-4-6-15-31)35-24-12-10-21(11-13-24)23-17-29-27-26(18-30-32(27)19-23)22-8-7-9-25(16-22)36(3,33)34/h7-13,16-19H,4-6,14-15,20H2,1-3H3.
What are the key properties of 6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 504.66 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118664831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).