2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile

C21H25N7O2 — CID 146047281

IUPAC2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile
SMILESCOc1c(C#N)cccc1NC1CC(Nc2ccc(C)cn2)NC2NN(C)C(=O)C12
InChIInChI=1S/C21H25N7O2/c1-12-7-8-16(23-11-12)25-17-9-15(18-20(26-17)27-28(2)21(18)29)24-14-6-4-5-13(10-22)19(14)30-3/h4-8,11,15,17-18,20,24,26-27H,9H2,1-3H3,(H,23,25)
InChIKeyHVYQUTBCLUXHPN-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.40
Rot. Bonds5

About 2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile

2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile (PubChem CID 146047281) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile
PubChem CID146047281
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile
SMILESCOc1c(C#N)cccc1NC1CC(Nc2ccc(C)cn2)NC2NN(C)C(=O)C12
InChIInChI=1S/C21H25N7O2/c1-12-7-8-16(23-11-12)25-17-9-15(18-20(26-17)27-28(2)21(18)29)24-14-6-4-5-13(10-22)19(14)30-3/h4-8,11,15,17-18,20,24,26-27H,9H2,1-3H3,(H,23,25)
InChIKeyHVYQUTBCLUXHPN-UHFFFAOYSA-N
XLogP1.40
TPSA114.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-(3-cyano-2-methoxyanilino)-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 90153726
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047256
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047269
4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047307
6-[[4-(3-fluoro-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 146047328
6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile
CID 146047332
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047379
6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile
CID 146047403
4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047314
4-(3-fluoro-2-methoxyanilino)-6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047320
4-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047323
4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047324

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile?
The IUPAC name of 2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile (CID 146047281) is 2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile is COc1c(C#N)cccc1NC1CC(Nc2ccc(C)cn2)NC2NN(C)C(=O)C12.
What is the InChIKey of 2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile?
The InChIKey is HVYQUTBCLUXHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-12-7-8-16(23-11-12)25-17-9-15(18-20(26-17)27-28(2)21(18)29)24-14-6-4-5-13(10-22)19(14)30-3/h4-8,11,15,17-18,20,24,26-27H,9H2,1-3H3,(H,23,25).
What are the key properties of 2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile?
2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile has a molecular weight of 407.48 g/mol, XLogP of 1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[[2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile is sourced from PubChem (CID 146047281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).