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-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile

C23H29ClN8O3 — CID 146047398

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-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile
SMILESCOc1c(Cl)cccc1NC1CC(Nc2cnc(C(C)(C)OC)c(C#N)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C23H29ClN8O3/c1-23(2,35-5)20-15(10-25)28-17(11-26-20)29-16-9-14(18-21(30-16)31-32(3)22(18)33)27-13-8-6-7-12(24)19(13)34-4/h6-8,11,14,16,18,21,27,30-31H,9H2,1-5H3,(H,28,29)
InChIKeyDGGNRCVSDPHBFE-UHFFFAOYSA-N
MW500.99 g/mol
LogP2.02
Rot. Bonds7

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-(2-methoxypropan-2-yl)pyrazine-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-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile (PubChem CID 146047398) has the molecular formula C23H29ClN8O3 and a molecular weight of 500.99 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-(2-methoxypropan-2-yl)pyrazine-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-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile
PubChem CID146047398
Molecular FormulaC23H29ClN8O3
Molecular Weight500.99 g/mol
Exact Mass500.21
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-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile
SMILESCOc1c(Cl)cccc1NC1CC(Nc2cnc(C(C)(C)OC)c(C#N)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C23H29ClN8O3/c1-23(2,35-5)20-15(10-25)28-17(11-26-20)29-16-9-14(18-21(30-16)31-32(3)22(18)33)27-13-8-6-7-12(24)19(13)34-4/h6-8,11,14,16,18,21,27,30-31H,9H2,1-5H3,(H,28,29)
InChIKeyDGGNRCVSDPHBFE-UHFFFAOYSA-N
XLogP2.02
TPSA136.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

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-ethylpyrazine-2-carbonitrile
CID 146047393
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
3-ethyl-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 146047394
6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile
CID 146047288
6-[[4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
CID 146047275
6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile
CID 146047273
6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047338
6-[[4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile
CID 146047276
6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile
CID 146047278
N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 146047395
4-[2-methoxy-3-(5-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-6-[(4-methyl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047294
6-[(5-isocyano-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 166596254

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-(2-methoxypropan-2-yl)pyrazine-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-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile (CID 146047398) 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-(2-methoxypropan-2-yl)pyrazine-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-(2-methoxypropan-2-yl)pyrazine-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-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile is COc1c(Cl)cccc1NC1CC(Nc2cnc(C(C)(C)OC)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-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile?
The InChIKey is DGGNRCVSDPHBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN8O3/c1-23(2,35-5)20-15(10-25)28-17(11-26-20)29-16-9-14(18-21(30-16)31-32(3)22(18)33)27-13-8-6-7-12(24)19(13)34-4/h6-8,11,14,16,18,21,27,30-31H,9H2,1-5H3,(H,28,29).
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-(2-methoxypropan-2-yl)pyrazine-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-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile has a molecular weight of 500.99 g/mol, XLogP of 2.02, 7 rotatable bonds, 4 hydrogen bond donors, and 10 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-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile is sourced from PubChem (CID 146047398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).