6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

C20H26FN7O2 — CID 146047321

IUPAC6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1NC1CC(Nc2cc(C)nc(C)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C20H26FN7O2/c1-10-8-15(23-11(2)22-10)25-16-9-14(17-19(26-16)27-28(3)20(17)29)24-13-7-5-6-12(21)18(13)30-4/h5-8,14,16-17,19,24,26-27H,9H2,1-4H3,(H,22,23,25)
InChIKeyVIUNVDBWCAMDTK-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.37
Rot. Bonds5

About 6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047321) has the molecular formula C20H26FN7O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047321
Molecular FormulaC20H26FN7O2
Molecular Weight415.47 g/mol
Exact Mass415.21
IUPAC Name6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1NC1CC(Nc2cc(C)nc(C)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C20H26FN7O2/c1-10-8-15(23-11(2)22-10)25-16-9-14(17-19(26-16)27-28(3)20(17)29)24-13-7-5-6-12(21)18(13)30-4/h5-8,14,16-17,19,24,26-27H,9H2,1-4H3,(H,22,23,25)
InChIKeyVIUNVDBWCAMDTK-UHFFFAOYSA-N
XLogP1.37
TPSA103.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047321) is 6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(F)cccc1NC1CC(Nc2cc(C)nc(C)n2)NC2NN(C)C(=O)C12.
What is the InChIKey of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is VIUNVDBWCAMDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN7O2/c1-10-8-15(23-11(2)22-10)25-16-9-14(17-19(26-16)27-28(3)20(17)29)24-13-7-5-6-12(21)18(13)30-4/h5-8,14,16-17,19,24,26-27H,9H2,1-4H3,(H,22,23,25).
What are the key properties of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 415.47 g/mol, XLogP of 1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).