3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid

C29H30N4O3S — CID 118670174

IUPAC3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid
SMILESO=S(O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CC6CC7CCC(C6)N7)CC5)cc4)cnc23)c1
InChIInChI=1S/C29H30N4O3S/c34-37(35)26-3-1-2-21(14-26)27-17-31-33-18-22(16-30-28(27)33)20-4-8-25(9-5-20)36-29(10-11-29)15-19-12-23-6-7-24(13-19)32-23/h1-5,8-9,14,16-19,23-24,32H,6-7,10-13,15H2,(H,34,35)
InChIKeyBBHXFYCXLUXBGY-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.48
Rot. Bonds7

About 3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid

3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid (PubChem CID 118670174) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid.

Molecular Properties

Compound Name3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid
PubChem CID118670174
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid
SMILESO=S(O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CC6CC7CCC(C6)N7)CC5)cc4)cnc23)c1
InChIInChI=1S/C29H30N4O3S/c34-37(35)26-3-1-2-21(14-26)27-17-31-33-18-22(16-30-28(27)33)20-4-8-25(9-5-20)36-29(10-11-29)15-19-12-23-6-7-24(13-19)32-23/h1-5,8-9,14,16-19,23-24,32H,6-7,10-13,15H2,(H,34,35)
InChIKeyBBHXFYCXLUXBGY-UHFFFAOYSA-N
XLogP5.48
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid?
The IUPAC name of 3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid (CID 118670174) is 3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid.
What is the SMILES notation for 3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid?
The canonical SMILES for 3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid is O=S(O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CC6CC7CCC(C6)N7)CC5)cc4)cnc23)c1.
What is the InChIKey of 3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid?
The InChIKey is BBHXFYCXLUXBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c34-37(35)26-3-1-2-21(14-26)27-17-31-33-18-22(16-30-28(27)33)20-4-8-25(9-5-20)36-29(10-11-29)15-19-12-23-6-7-24(13-19)32-23/h1-5,8-9,14,16-19,23-24,32H,6-7,10-13,15H2,(H,34,35).
What are the key properties of 3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid?
3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid has a molecular weight of 514.65 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid is sourced from PubChem (CID 118670174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).