4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C25H22N8O — CID 90384750

IUPAC4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc(N5C=COC(C6=CC=CCC6)=C5)nc(N)n4)c3c2)cn1
InChIInChI=1S/C25H22N8O/c1-32-14-18(12-29-32)17-9-19-20(13-28-24(19)27-11-17)21-10-23(31-25(26)30-21)33-7-8-34-22(15-33)16-5-3-2-4-6-16/h2-3,5,7-15H,4,6H2,1H3,(H,27,28)(H2,26,30,31)
InChIKeyBOWHMIJAGOVJMC-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.43
Rot. Bonds4

About 4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 90384750) has the molecular formula C25H22N8O and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID90384750
Molecular FormulaC25H22N8O
Molecular Weight450.51 g/mol
Exact Mass450.19
IUPAC Name4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc(N5C=COC(C6=CC=CCC6)=C5)nc(N)n4)c3c2)cn1
InChIInChI=1S/C25H22N8O/c1-32-14-18(12-29-32)17-9-19-20(13-28-24(19)27-11-17)21-10-23(31-25(26)30-21)33-7-8-34-22(15-33)16-5-3-2-4-6-16/h2-3,5,7-15H,4,6H2,1H3,(H,27,28)(H2,26,30,31)
InChIKeyBOWHMIJAGOVJMC-UHFFFAOYSA-N
XLogP4.43
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 90384750) is 4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is Cn1cc(-c2cnc3[nH]cc(-c4cc(N5C=COC(C6=CC=CCC6)=C5)nc(N)n4)c3c2)cn1.
What is the InChIKey of 4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is BOWHMIJAGOVJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O/c1-32-14-18(12-29-32)17-9-19-20(13-28-24(19)27-11-17)21-10-23(31-25(26)30-21)33-7-8-34-22(15-33)16-5-3-2-4-6-16/h2-3,5,7-15H,4,6H2,1H3,(H,27,28)(H2,26,30,31).
What are the key properties of 4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 450.51 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexa-1,3-dien-1-yl-1,4-oxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 90384750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).