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

C22H27N5O — CID 78885056

IUPAC(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCCCC2c2ccncc2)c2cnn(C(C)C)c2n1
InChIInChI=1S/C22H27N5O/c1-15(2)27-21-19(14-24-27)18(13-16(3)25-21)22(28)26-12-6-4-5-7-20(26)17-8-10-23-11-9-17/h8-11,13-15,20H,4-7,12H2,1-3H3
InChIKeyLSIPASMPKUMLBY-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.47
Rot. Bonds3

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

(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-pyridin-4-ylazepan-1-yl)methanone (PubChem CID 78885056) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-pyridin-4-ylazepan-1-yl)methanone.

Molecular Properties

Compound Name(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
PubChem CID78885056
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCCCC2c2ccncc2)c2cnn(C(C)C)c2n1
InChIInChI=1S/C22H27N5O/c1-15(2)27-21-19(14-24-27)18(13-16(3)25-21)22(28)26-12-6-4-5-7-20(26)17-8-10-23-11-9-17/h8-11,13-15,20H,4-7,12H2,1-3H3
InChIKeyLSIPASMPKUMLBY-UHFFFAOYSA-N
XLogP4.47
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 51597301
[2-(2-hydroxyethyl)piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 110887010
(3,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-phenylpiperidin-1-yl)methanone
CID 19589193
(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 129491318
(2R)-1-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 120537402
(4-aminopiperidin-1-yl)-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride
CID 75526408
[2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride
CID 120736163
[(3R)-3-aminopyrrolidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 119409294
[4-(2-hydroxyethyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 110882472
1-(6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-2-carbonitrile
CID 166415736
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 134024042
[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
CID 52529673

Frequently Asked Questions

What is the IUPAC name of (6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-pyridin-4-ylazepan-1-yl)methanone?
The IUPAC name of (6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-pyridin-4-ylazepan-1-yl)methanone (CID 78885056) is (6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-pyridin-4-ylazepan-1-yl)methanone.
What is the SMILES notation for (6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-pyridin-4-ylazepan-1-yl)methanone?
The canonical SMILES for (6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-pyridin-4-ylazepan-1-yl)methanone is Cc1cc(C(=O)N2CCCCCC2c2ccncc2)c2cnn(C(C)C)c2n1.
What is the InChIKey of (6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-pyridin-4-ylazepan-1-yl)methanone?
The InChIKey is LSIPASMPKUMLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15(2)27-21-19(14-24-27)18(13-16(3)25-21)22(28)26-12-6-4-5-7-20(26)17-8-10-23-11-9-17/h8-11,13-15,20H,4-7,12H2,1-3H3.
What are the key properties of (6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-pyridin-4-ylazepan-1-yl)methanone?
(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-pyridin-4-ylazepan-1-yl)methanone has a molecular weight of 377.49 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-pyridin-4-ylazepan-1-yl)methanone is sourced from PubChem (CID 78885056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).