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]-3-methylpyridine-2-carbonitrile

C21H24ClN7O2 — CID 146047378

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]-3-methylpyridine-2-carbonitrile
SMILESCOc1c(Cl)cccc1NC1CC(Nc2ccc(C)c(C#N)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C21H24ClN7O2/c1-11-7-8-16(25-15(11)10-23)26-17-9-14(18-20(27-17)28-29(2)21(18)30)24-13-6-4-5-12(22)19(13)31-3/h4-8,14,17-18,20,24,27-28H,9H2,1-3H3,(H,25,26)
InChIKeyWOXJFSPUOYNTOK-UHFFFAOYSA-N
MW441.92 g/mol
LogP2.05
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]-3-methylpyridine-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]-3-methylpyridine-2-carbonitrile (PubChem CID 146047378) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 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]-3-methylpyridine-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]-3-methylpyridine-2-carbonitrile
PubChem CID146047378
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
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]-3-methylpyridine-2-carbonitrile
SMILESCOc1c(Cl)cccc1NC1CC(Nc2ccc(C)c(C#N)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C21H24ClN7O2/c1-11-7-8-16(25-15(11)10-23)26-17-9-14(18-20(27-17)28-29(2)21(18)30)24-13-6-4-5-12(22)19(13)31-3/h4-8,14,17-18,20,24,27-28H,9H2,1-3H3,(H,25,26)
InChIKeyWOXJFSPUOYNTOK-UHFFFAOYSA-N
XLogP2.05
TPSA114.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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]-3-methylpyridine-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]-3-methylpyridine-2-carbonitrile (CID 146047378) 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]-3-methylpyridine-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]-3-methylpyridine-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]-3-methylpyridine-2-carbonitrile is COc1c(Cl)cccc1NC1CC(Nc2ccc(C)c(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]-3-methylpyridine-2-carbonitrile?
The InChIKey is WOXJFSPUOYNTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O2/c1-11-7-8-16(25-15(11)10-23)26-17-9-14(18-20(27-17)28-29(2)21(18)30)24-13-6-4-5-12(22)19(13)31-3/h4-8,14,17-18,20,24,27-28H,9H2,1-3H3,(H,25,26).
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]-3-methylpyridine-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]-3-methylpyridine-2-carbonitrile has a molecular weight of 441.92 g/mol, XLogP of 2.05, 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]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 146047378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).