3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine

C35H38N6 — CID 170451784

IUPAC3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCc1cnc(-c2ccc(-c3[nH]nc4ncc(-c5ccc6c(c5)CC[C@@](C)(N5CCC[C@H]5C)CC6)cc34)cc2)c(C)n1
InChIInChI=1S/C35H38N6/c1-22-20-36-32(24(3)38-22)26-8-10-27(11-9-26)33-31-19-30(21-37-34(31)40-39-33)28-12-7-25-13-15-35(4,16-14-29(25)18-28)41-17-5-6-23(41)2/h7-12,18-21,23H,5-6,13-17H2,1-4H3,(H,37,39,40)/t23-,35+/m1/s1
InChIKeyPPEKJTWDGZXDJY-LUWBXXKHSA-N
MW542.73 g/mol
LogP7.49
Rot. Bonds4

About 3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine

3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 170451784) has the molecular formula C35H38N6 and a molecular weight of 542.73 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID170451784
Molecular FormulaC35H38N6
Molecular Weight542.73 g/mol
Exact Mass542.32
IUPAC Name3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCc1cnc(-c2ccc(-c3[nH]nc4ncc(-c5ccc6c(c5)CC[C@@](C)(N5CCC[C@H]5C)CC6)cc34)cc2)c(C)n1
InChIInChI=1S/C35H38N6/c1-22-20-36-32(24(3)38-22)26-8-10-27(11-9-26)33-31-19-30(21-37-34(31)40-39-33)28-12-7-25-13-15-35(4,16-14-29(25)18-28)41-17-5-6-23(41)2/h7-12,18-21,23H,5-6,13-17H2,1-4H3,(H,37,39,40)/t23-,35+/m1/s1
InChIKeyPPEKJTWDGZXDJY-LUWBXXKHSA-N
XLogP7.49
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine with MolForge

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Related Compounds

4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide
CID 170566025
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-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
5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 166137839
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
[2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 166137696
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
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-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
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
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
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 3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine (CID 170451784) is 3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine is Cc1cnc(-c2ccc(-c3[nH]nc4ncc(-c5ccc6c(c5)CC[C@@](C)(N5CCC[C@H]5C)CC6)cc34)cc2)c(C)n1.
What is the InChIKey of 3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is PPEKJTWDGZXDJY-LUWBXXKHSA-N. The full InChI is InChI=1S/C35H38N6/c1-22-20-36-32(24(3)38-22)26-8-10-27(11-9-26)33-31-19-30(21-37-34(31)40-39-33)28-12-7-25-13-15-35(4,16-14-29(25)18-28)41-17-5-6-23(41)2/h7-12,18-21,23H,5-6,13-17H2,1-4H3,(H,37,39,40)/t23-,35+/m1/s1.
What are the key properties of 3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine?
3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 542.73 g/mol, XLogP of 7.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 170451784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).