(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

C21H31N5O — CID 78884160

IUPAC(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCCN(C)CC3)c12
InChIInChI=1S/C21H31N5O/c1-14-18-16(20(27)25-10-6-9-24(5)11-12-25)13-17(15-7-8-15)22-19(18)26(23-14)21(2,3)4/h13,15H,6-12H2,1-5H3
InChIKeyHFCIIQHAEFJJMQ-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.15
Rot. Bonds2

About (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78884160) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78884160
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCCN(C)CC3)c12
InChIInChI=1S/C21H31N5O/c1-14-18-16(20(27)25-10-6-9-24(5)11-12-25)13-17(15-7-8-15)22-19(18)26(23-14)21(2,3)4/h13,15H,6-12H2,1-5H3
InChIKeyHFCIIQHAEFJJMQ-UHFFFAOYSA-N
XLogP3.15
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 55915693
[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 55760504
(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-pyrrolidin-1-ylmethanone
CID 39891388
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398868
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
CID 126791104
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46485233
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride
CID 119639343
1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 126782752
1-[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 34840370
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119542339
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48690231
2-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 60508543

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78884160) is (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCCN(C)CC3)c12.
What is the InChIKey of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is HFCIIQHAEFJJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-14-18-16(20(27)25-10-6-9-24(5)11-12-25)13-17(15-7-8-15)22-19(18)26(23-14)21(2,3)4/h13,15H,6-12H2,1-5H3.
What are the key properties of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 369.51 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78884160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).