7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine

C30H32N4O2S — CID 166137831

IUPAC7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=S(c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CCN(C4CCOCC4)CC5)cc23)cc1)C1CC1
InChIInChI=1S/C30H32N4O2S/c35-37(27-7-8-27)26-5-3-21(4-6-26)29-28-18-24(19-31-30(28)33-32-29)22-2-1-20-9-13-34(14-10-23(20)17-22)25-11-15-36-16-12-25/h1-6,17-19,25,27H,7-16H2,(H,31,32,33)
InChIKeyYTALQMRSIRSVGB-UHFFFAOYSA-N
MW512.68 g/mol
LogP5.14
Rot. Bonds5

About 7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine

7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 166137831) has the molecular formula C30H32N4O2S and a molecular weight of 512.68 g/mol. Its IUPAC name is 7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID166137831
Molecular FormulaC30H32N4O2S
Molecular Weight512.68 g/mol
Exact Mass512.22
IUPAC Name7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=S(c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CCN(C4CCOCC4)CC5)cc23)cc1)C1CC1
InChIInChI=1S/C30H32N4O2S/c35-37(27-7-8-27)26-5-3-21(4-6-26)29-28-18-24(19-31-30(28)33-32-29)22-2-1-20-9-13-34(14-10-23(20)17-22)25-11-15-36-16-12-25/h1-6,17-19,25,27H,7-16H2,(H,31,32,33)
InChIKeyYTALQMRSIRSVGB-UHFFFAOYSA-N
XLogP5.14
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine with MolForge

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Related Compounds

3-(4-cyclopropylsulfinylphenyl)-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine
CID 166137833
3-(4-ethylsulfonylphenyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine
CID 166137814
6-[3-[3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
CID 166137730
7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 166137976
6-[(7S)-3-[3-(4-tert-butylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
CID 166137581
6-[(7S)-3-[3-[4-(3-morpholin-4-yl-2-pyridinyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
CID 170545989
3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine
CID 166137755
8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167207159
6-[(7S)-3-[3-[4-(3-methyl-2-pyridinyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
CID 170546093
3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one
CID 170705087
8-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]spiro[2,4-dihydro-1,4-benzoxazepine-3,1'-cyclopropane]-5-one
CID 166137981
9-methyl-8-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167207316

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine (CID 166137831) is 7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine is O=S(c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CCN(C4CCOCC4)CC5)cc23)cc1)C1CC1.
What is the InChIKey of 7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is YTALQMRSIRSVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2S/c35-37(27-7-8-27)26-5-3-21(4-6-26)29-28-18-24(19-31-30(28)33-32-29)22-2-1-20-9-13-34(14-10-23(20)17-22)25-11-15-36-16-12-25/h1-6,17-19,25,27H,7-16H2,(H,31,32,33).
What are the key properties of 7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 512.68 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 166137831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).