2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C25H32FN9O — CID 171733925

IUPAC2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCNc1nc(N[C@@H]2CCN(C3COC3)C[C@@H]2F)nn2ccc(-c3ccc4nc(C)n(C(C)C)c4n3)c12
InChIInChI=1S/C25H32FN9O/c1-14(2)35-15(3)28-21-6-5-19(29-24(21)35)17-7-10-34-22(17)23(27-4)31-25(32-34)30-20-8-9-33(11-18(20)26)16-12-36-13-16/h5-7,10,14,16,18,20H,8-9,11-13H2,1-4H3,(H2,27,30,31,32)/t18-,20+/m0/s1
InChIKeyZAZDETFPJRAWPJ-AZUAARDMSA-N
MW493.59 g/mol
LogP3.30
Rot. Bonds6

About 2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171733925) has the molecular formula C25H32FN9O and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID171733925
Molecular FormulaC25H32FN9O
Molecular Weight493.59 g/mol
Exact Mass493.27
IUPAC Name2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCNc1nc(N[C@@H]2CCN(C3COC3)C[C@@H]2F)nn2ccc(-c3ccc4nc(C)n(C(C)C)c4n3)c12
InChIInChI=1S/C25H32FN9O/c1-14(2)35-15(3)28-21-6-5-19(29-24(21)35)17-7-10-34-22(17)23(27-4)31-25(32-34)30-20-8-9-33(11-18(20)26)16-12-36-13-16/h5-7,10,14,16,18,20H,8-9,11-13H2,1-4H3,(H2,27,30,31,32)/t18-,20+/m0/s1
InChIKeyZAZDETFPJRAWPJ-AZUAARDMSA-N
XLogP3.30
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Related Compounds

2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171550795
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551200
2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551263
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733703
5-[3-(1,3-difluoropropan-2-yl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001351
2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733970
2-N-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733966
2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551651
2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551219
4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733651
5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001134
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551483

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171733925) is 2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CNc1nc(N[C@@H]2CCN(C3COC3)C[C@@H]2F)nn2ccc(-c3ccc4nc(C)n(C(C)C)c4n3)c12.
What is the InChIKey of 2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is ZAZDETFPJRAWPJ-AZUAARDMSA-N. The full InChI is InChI=1S/C25H32FN9O/c1-14(2)35-15(3)28-21-6-5-19(29-24(21)35)17-7-10-34-22(17)23(27-4)31-25(32-34)30-20-8-9-33(11-18(20)26)16-12-36-13-16/h5-7,10,14,16,18,20H,8-9,11-13H2,1-4H3,(H2,27,30,31,32)/t18-,20+/m0/s1.
What are the key properties of 2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 493.59 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171733925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).