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

C22H25N11O2 — CID 146047278

IUPAC6-[[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
SMILESCOc1c(NC2CC(Nc3cc(C#N)ncn3)NC3NN(C)C(=O)C23)cccc1-c1ncn(C)n1
InChIInChI=1S/C22H25N11O2/c1-32-11-26-20(30-32)13-5-4-6-14(19(13)35-3)27-15-8-17(28-16-7-12(9-23)24-10-25-16)29-21-18(15)22(34)33(2)31-21/h4-7,10-11,15,17-18,21,27,29,31H,8H2,1-3H3,(H,24,25,28)
InChIKeyFVNSSQUXOVKHIE-UHFFFAOYSA-N
MW475.52 g/mol
LogP0.28
Rot. Bonds6

About 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

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 (PubChem CID 146047278) has the molecular formula C22H25N11O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID146047278
Molecular FormulaC22H25N11O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name6-[[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
SMILESCOc1c(NC2CC(Nc3cc(C#N)ncn3)NC3NN(C)C(=O)C23)cccc1-c1ncn(C)n1
InChIInChI=1S/C22H25N11O2/c1-32-11-26-20(30-32)13-5-4-6-14(19(13)35-3)27-15-8-17(28-16-7-12(9-23)24-10-25-16)29-21-18(15)22(34)33(2)31-21/h4-7,10-11,15,17-18,21,27,29,31H,8H2,1-3H3,(H,24,25,28)
InChIKeyFVNSSQUXOVKHIE-UHFFFAOYSA-N
XLogP0.28
TPSA157.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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]pyridine-3-carbonitrile
CID 146047273
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-[(6-isocyanopyrimidin-4-yl)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 166596453
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-(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
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
4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047367
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
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-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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(NC2CC(Nc3cc(C#N)ncn3)NC3NN(C)C(=O)C23)cccc1-c1ncn(C)n1.
What is the InChIKey of 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?
The InChIKey is FVNSSQUXOVKHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N11O2/c1-32-11-26-20(30-32)13-5-4-6-14(19(13)35-3)27-15-8-17(28-16-7-12(9-23)24-10-25-16)29-21-18(15)22(34)33(2)31-21/h4-7,10-11,15,17-18,21,27,29,31H,8H2,1-3H3,(H,24,25,28).
What are the key properties of 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?
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 has a molecular weight of 475.52 g/mol, XLogP of 0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146047278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).