5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C34H36N6O — CID 177155568

IUPAC5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCCOCC1CCN1[C@H]1CCc2ccc(-c3cnc4n[nH]c(-c5ccc(-c6ncccc6C)cn5)c4c3)cc2CC1
InChIInChI=1S/C34H36N6O/c1-3-41-21-29-14-16-40(29)28-11-8-23-6-7-25(17-24(23)9-12-28)27-18-30-33(38-39-34(30)37-20-27)31-13-10-26(19-36-31)32-22(2)5-4-15-35-32/h4-7,10,13,15,17-20,28-29H,3,8-9,11-12,14,16,21H2,1-2H3,(H,37,38,39)/t28-,29?/m0/s1
InChIKeyKJCONUYHHUMELA-XLTVJXRZSA-N
MW544.70 g/mol
LogP6.42
Rot. Bonds7

About 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 177155568) has the molecular formula C34H36N6O and a molecular weight of 544.70 g/mol. Its IUPAC name is 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID177155568
Molecular FormulaC34H36N6O
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC Name5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCCOCC1CCN1[C@H]1CCc2ccc(-c3cnc4n[nH]c(-c5ccc(-c6ncccc6C)cn5)c4c3)cc2CC1
InChIInChI=1S/C34H36N6O/c1-3-41-21-29-14-16-40(29)28-11-8-23-6-7-25(17-24(23)9-12-28)27-18-30-33(38-39-34(30)37-20-27)31-13-10-26(19-36-31)32-22(2)5-4-15-35-32/h4-7,10,13,15,17-20,28-29H,3,8-9,11-12,14,16,21H2,1-2H3,(H,37,38,39)/t28-,29?/m0/s1
InChIKeyKJCONUYHHUMELA-XLTVJXRZSA-N
XLogP6.42
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine with MolForge

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Launch Full Analysis

Related Compounds

5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen
CID 177155570
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
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
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
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
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
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
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-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
CID 170546143
6-methyl-2-[4-[5-[(7S)-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]pyridine-3-carbonitrile
CID 170546005
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 177155568) is 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is CCOCC1CCN1[C@H]1CCc2ccc(-c3cnc4n[nH]c(-c5ccc(-c6ncccc6C)cn5)c4c3)cc2CC1.
What is the InChIKey of 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is KJCONUYHHUMELA-XLTVJXRZSA-N. The full InChI is InChI=1S/C34H36N6O/c1-3-41-21-29-14-16-40(29)28-11-8-23-6-7-25(17-24(23)9-12-28)27-18-30-33(38-39-34(30)37-20-27)31-13-10-26(19-36-31)32-22(2)5-4-15-35-32/h4-7,10,13,15,17-20,28-29H,3,8-9,11-12,14,16,21H2,1-2H3,(H,37,38,39)/t28-,29?/m0/s1.
What are the key properties of 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 544.70 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 177155568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).