6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

C20H22ClN7O2 — CID 146047346

IUPAC6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
SMILESCOc1c(Cl)cccc1NC1CC(Nc2cccc(C#N)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C20H22ClN7O2/c1-28-20(29)17-14(24-13-7-4-6-12(21)18(13)30-2)9-16(26-19(17)27-28)25-15-8-3-5-11(10-22)23-15/h3-8,14,16-17,19,24,26-27H,9H2,1-2H3,(H,23,25)
InChIKeyGVTCXEWUMXMBFG-UHFFFAOYSA-N
MW427.90 g/mol
LogP1.75
Rot. Bonds5

About 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (PubChem CID 146047346) has the molecular formula C20H22ClN7O2 and a molecular weight of 427.90 g/mol. Its IUPAC name is 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
PubChem CID146047346
Molecular FormulaC20H22ClN7O2
Molecular Weight427.90 g/mol
Exact Mass427.15
IUPAC Name6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
SMILESCOc1c(Cl)cccc1NC1CC(Nc2cccc(C#N)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C20H22ClN7O2/c1-28-20(29)17-14(24-13-7-4-6-12(21)18(13)30-2)9-16(26-19(17)27-28)25-15-8-3-5-11(10-22)23-15/h3-8,14,16-17,19,24,26-27H,9H2,1-2H3,(H,23,25)
InChIKeyGVTCXEWUMXMBFG-UHFFFAOYSA-N
XLogP1.75
TPSA114.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (CID 146047346) is 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is COc1c(Cl)cccc1NC1CC(Nc2cccc(C#N)n2)NC2NN(C)C(=O)C12.
What is the InChIKey of 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The InChIKey is GVTCXEWUMXMBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O2/c1-28-20(29)17-14(24-13-7-4-6-12(21)18(13)30-2)9-16(26-19(17)27-28)25-15-8-3-5-11(10-22)23-15/h3-8,14,16-17,19,24,26-27H,9H2,1-2H3,(H,23,25).
What are the key properties of 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile has a molecular weight of 427.90 g/mol, XLogP of 1.75, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 146047346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).