[2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol

C21H22F2N4O3 — CID 137424268

IUPAC[2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCC(C)C1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]ccc34)c(F)c2)OC1
InChIInChI=1S/C21H22F2N4O3/c1-12(2)21(10-28)9-26-20(29-11-21)27-13-7-15(22)18(16(23)8-13)30-17-4-6-25-19-14(17)3-5-24-19/h3-8,12,28H,9-11H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyDGJZUFKKGYLQQR-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.07
Rot. Bonds5

About [2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol

[2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 137424268) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol.

Molecular Properties

Compound Name[2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol
PubChem CID137424268
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name[2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCC(C)C1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]ccc34)c(F)c2)OC1
InChIInChI=1S/C21H22F2N4O3/c1-12(2)21(10-28)9-26-20(29-11-21)27-13-7-15(22)18(16(23)8-13)30-17-4-6-25-19-14(17)3-5-24-19/h3-8,12,28H,9-11H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyDGJZUFKKGYLQQR-UHFFFAOYSA-N
XLogP4.07
TPSA91.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-propan-2-yl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanenitrile
CID 175772884
[2-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 137424356
[2-[3,5-difluoro-4-[[3-(2-fluoro-6-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 165437012
[(5R)-2-[4-[(3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 175773009
[(5R)-2-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 175772998
[(5R)-2-[3,5-difluoro-4-[[3-(2-fluoro-3-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 175772922
[5-fluoro-2-[3-fluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]anilino]-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 137424152
2-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 137435520
5-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile
CID 175772948
(5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile
CID 175773018
N-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-6-oxa-8-azaspiro[3.5]non-7-en-7-amine
CID 150163723
4-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 137435521

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The IUPAC name of [2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 137424268) is [2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol.
What is the SMILES notation for [2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The canonical SMILES for [2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol is CC(C)C1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]ccc34)c(F)c2)OC1.
What is the InChIKey of [2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The InChIKey is DGJZUFKKGYLQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-12(2)21(10-28)9-26-20(29-11-21)27-13-7-15(22)18(16(23)8-13)30-17-4-6-25-19-14(17)3-5-24-19/h3-8,12,28H,9-11H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of [2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
[2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol has a molecular weight of 416.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-5-propan-2-yl-4,6-dihydro-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 137424268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).