[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone

C24H31N5O — CID 30951385

IUPAC[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1ccc(CN2CCCN(C(=O)c3cc(C)nc4c3cnn4C(C)C)CC2)cc1
InChIInChI=1S/C24H31N5O/c1-17(2)29-23-22(15-25-29)21(14-19(4)26-23)24(30)28-11-5-10-27(12-13-28)16-20-8-6-18(3)7-9-20/h6-9,14-15,17H,5,10-13,16H2,1-4H3
InChIKeyXGXNECYSEUFQIM-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.98
Rot. Bonds4

About [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone

[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone (PubChem CID 30951385) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
PubChem CID30951385
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1ccc(CN2CCCN(C(=O)c3cc(C)nc4c3cnn4C(C)C)CC2)cc1
InChIInChI=1S/C24H31N5O/c1-17(2)29-23-22(15-25-29)21(14-19(4)26-23)24(30)28-11-5-10-27(12-13-28)16-20-8-6-18(3)7-9-20/h6-9,14-15,17H,5,10-13,16H2,1-4H3
InChIKeyXGXNECYSEUFQIM-UHFFFAOYSA-N
XLogP3.98
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-hydroxyethyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 110882472
[6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 17480576
[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31595087
N-butyl-2-[4-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetamide
CID 43045278
[6-(2,5-dimethylthiophen-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 24625246
(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112800014
(4-aminopiperidin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride
CID 75526408
[4-(methylaminomethyl)piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 119542694
(4-ethylpiperazin-1-yl)-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 78791094
(4-methyl-1,4-diazepan-1-yl)-[6-(2-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 78835832
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 17481606
2-[1-[6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55781059

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The IUPAC name of [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone (CID 30951385) is [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone is Cc1ccc(CN2CCCN(C(=O)c3cc(C)nc4c3cnn4C(C)C)CC2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The InChIKey is XGXNECYSEUFQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-17(2)29-23-22(15-25-29)21(14-19(4)26-23)24(30)28-11-5-10-27(12-13-28)16-20-8-6-18(3)7-9-20/h6-9,14-15,17H,5,10-13,16H2,1-4H3.
What are the key properties of [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone?
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone has a molecular weight of 405.55 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 30951385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).