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

C27H31N5O3S — CID 118670167

IUPAC3-[6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
SMILESCC(C)(CN1CCCCC1)Oc1ccc(-c2cnc3c(-c4cccc(S(N)(=O)=O)c4)cnn3c2)cc1
InChIInChI=1S/C27H31N5O3S/c1-27(2,19-31-13-4-3-5-14-31)35-23-11-9-20(10-12-23)22-16-29-26-25(17-30-32(26)18-22)21-7-6-8-24(15-21)36(28,33)34/h6-12,15-18H,3-5,13-14,19H2,1-2H3,(H2,28,33,34)
InChIKeyXXWDWLBNDVPFJN-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.35
Rot. Bonds7

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

3-[6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide (PubChem CID 118670167) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 3-[6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
PubChem CID118670167
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name3-[6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
SMILESCC(C)(CN1CCCCC1)Oc1ccc(-c2cnc3c(-c4cccc(S(N)(=O)=O)c4)cnn3c2)cc1
InChIInChI=1S/C27H31N5O3S/c1-27(2,19-31-13-4-3-5-14-31)35-23-11-9-20(10-12-23)22-16-29-26-25(17-30-32(26)18-22)21-7-6-8-24(15-21)36(28,33)34/h6-12,15-18H,3-5,13-14,19H2,1-2H3,(H2,28,33,34)
InChIKeyXXWDWLBNDVPFJN-UHFFFAOYSA-N
XLogP4.35
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-[6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide (CID 118670167) is 3-[6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-[6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-[6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide is CC(C)(CN1CCCCC1)Oc1ccc(-c2cnc3c(-c4cccc(S(N)(=O)=O)c4)cnn3c2)cc1.
What is the InChIKey of 3-[6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
The InChIKey is XXWDWLBNDVPFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-27(2,19-31-13-4-3-5-14-31)35-23-11-9-20(10-12-23)22-16-29-26-25(17-30-32(26)18-22)21-7-6-8-24(15-21)36(28,33)34/h6-12,15-18H,3-5,13-14,19H2,1-2H3,(H2,28,33,34).
What are the key properties of 3-[6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
3-[6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide has a molecular weight of 505.64 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(2-methyl-1-piperidin-1-ylpropan-2-yl)oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 118670167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).