3-(azetidin-1-yl)-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

C23H27ClN8O2 — CID 146047390

IUPAC3-(azetidin-1-yl)-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
SMILESCOc1c(Cl)cccc1NC1CC(Nc2ccc(N3CCC3)c(C#N)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C23H27ClN8O2/c1-31-23(33)20-15(26-14-6-3-5-13(24)21(14)34-2)11-19(29-22(20)30-31)28-18-8-7-17(16(12-25)27-18)32-9-4-10-32/h3,5-8,15,19-20,22,26,29-30H,4,9-11H2,1-2H3,(H,27,28)
InChIKeyICEDSNMSARYKLI-UHFFFAOYSA-N
MW482.98 g/mol
LogP1.96
Rot. Bonds6

About 3-(azetidin-1-yl)-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

3-(azetidin-1-yl)-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 146047390) has the molecular formula C23H27ClN8O2 and a molecular weight of 482.98 g/mol. Its IUPAC name is 3-(azetidin-1-yl)-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 Name3-(azetidin-1-yl)-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 CID146047390
Molecular FormulaC23H27ClN8O2
Molecular Weight482.98 g/mol
Exact Mass482.19
IUPAC Name3-(azetidin-1-yl)-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
SMILESCOc1c(Cl)cccc1NC1CC(Nc2ccc(N3CCC3)c(C#N)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C23H27ClN8O2/c1-31-23(33)20-15(26-14-6-3-5-13(24)21(14)34-2)11-19(29-22(20)30-31)28-18-8-7-17(16(12-25)27-18)32-9-4-10-32/h3,5-8,15,19-20,22,26,29-30H,4,9-11H2,1-2H3,(H,27,28)
InChIKeyICEDSNMSARYKLI-UHFFFAOYSA-N
XLogP1.96
TPSA117.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-(azetidin-1-yl)-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 3-(azetidin-1-yl)-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 3-(azetidin-1-yl)-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 146047390) is 3-(azetidin-1-yl)-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 3-(azetidin-1-yl)-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 3-(azetidin-1-yl)-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(Nc2ccc(N3CCC3)c(C#N)n2)NC2NN(C)C(=O)C12.
What is the InChIKey of 3-(azetidin-1-yl)-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 ICEDSNMSARYKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8O2/c1-31-23(33)20-15(26-14-6-3-5-13(24)21(14)34-2)11-19(29-22(20)30-31)28-18-8-7-17(16(12-25)27-18)32-9-4-10-32/h3,5-8,15,19-20,22,26,29-30H,4,9-11H2,1-2H3,(H,27,28).
What are the key properties of 3-(azetidin-1-yl)-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?
3-(azetidin-1-yl)-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 482.98 g/mol, XLogP of 1.96, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-yl)-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 146047390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).