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

C21H24N12O2 — CID 146047276

IUPAC6-[[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
SMILESCOc1c(NC2CC(Nc3cc(C#N)ncn3)NC3NN(C)C(=O)C23)cccc1-c1nnn(C)n1
InChIInChI=1S/C21H24N12O2/c1-32-21(34)17-14(8-16(27-20(17)29-32)26-15-7-11(9-22)23-10-24-15)25-13-6-4-5-12(18(13)35-3)19-28-31-33(2)30-19/h4-7,10,14,16-17,20,25,27,29H,8H2,1-3H3,(H,23,24,26)
InChIKeyLWWFYKZFYIPHCR-UHFFFAOYSA-N
MW476.51 g/mol
LogP-0.32
Rot. Bonds6

About 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

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 (PubChem CID 146047276) has the molecular formula C21H24N12O2 and a molecular weight of 476.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID146047276
Molecular FormulaC21H24N12O2
Molecular Weight476.51 g/mol
Exact Mass476.21
IUPAC Name6-[[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
SMILESCOc1c(NC2CC(Nc3cc(C#N)ncn3)NC3NN(C)C(=O)C23)cccc1-c1nnn(C)n1
InChIInChI=1S/C21H24N12O2/c1-32-21(34)17-14(8-16(27-20(17)29-32)26-15-7-11(9-22)23-10-24-15)25-13-6-4-5-12(18(13)35-3)19-28-31-33(2)30-19/h4-7,10,14,16-17,20,25,27,29H,8H2,1-3H3,(H,23,24,26)
InChIKeyLWWFYKZFYIPHCR-UHFFFAOYSA-N
XLogP-0.32
TPSA170.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[(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
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-(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
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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(NC2CC(Nc3cc(C#N)ncn3)NC3NN(C)C(=O)C23)cccc1-c1nnn(C)n1.
What is the InChIKey of 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?
The InChIKey is LWWFYKZFYIPHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N12O2/c1-32-21(34)17-14(8-16(27-20(17)29-32)26-15-7-11(9-22)23-10-24-15)25-13-6-4-5-12(18(13)35-3)19-28-31-33(2)30-19/h4-7,10,14,16-17,20,25,27,29H,8H2,1-3H3,(H,23,24,26).
What are the key properties of 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?
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 has a molecular weight of 476.51 g/mol, XLogP of -0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146047276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).