ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate

C20H24N6O2 — CID 133475802

IUPACethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2C)c1N1CCCN(c2ccccn2)CC1
InChIInChI=1S/C20H24N6O2/c1-3-28-20(27)16-13-22-19-15(14-23-24(19)2)18(16)26-10-6-9-25(11-12-26)17-7-4-5-8-21-17/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3
InChIKeyNXCABFCUTJXSEB-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.26
Rot. Bonds4

About ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 133475802) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID133475802
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Nameethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2C)c1N1CCCN(c2ccccn2)CC1
InChIInChI=1S/C20H24N6O2/c1-3-28-20(27)16-13-22-19-15(14-23-24(19)2)18(16)26-10-6-9-25(11-12-26)17-7-4-5-8-21-17/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3
InChIKeyNXCABFCUTJXSEB-UHFFFAOYSA-N
XLogP2.26
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 1-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133475795
ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 99624269
ethyl 1-methyl-4-(8-methyl-2-azaspiro[4.4]nonan-2-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133475735
ethyl 2-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]amino]benzoate
CID 109004841
ethyl 4-piperazin-1-ylquinoline-3-carboxylate
CID 13295826
ethyl 4-(4-pyridin-4-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 133277711
ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133455863
ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 162661132
ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 11442427
ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate
CID 1191908
ethyl 4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-3-carboxylate
CID 133334798
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 133475802) is ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2C)c1N1CCCN(c2ccccn2)CC1.
What is the InChIKey of ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is NXCABFCUTJXSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-3-28-20(27)16-13-22-19-15(14-23-24(19)2)18(16)26-10-6-9-25(11-12-26)17-7-4-5-8-21-17/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 133475802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).