7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C27H31N7O3 — CID 130363463

IUPAC7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3cccc(C4(N5CCOCC5)COC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIInChI=1S/C27H31N7O3/c28-26-25-22(23-4-7-30-33(23)21-5-10-35-11-6-21)15-24(34(25)31-18-29-26)19-2-1-3-20(14-19)27(16-37-17-27)32-8-12-36-13-9-32/h1-4,7,14-15,18,21H,5-6,8-13,16-17H2,(H2,28,29,31)
InChIKeyXNBJUATXKWRXPO-UHFFFAOYSA-N
MW501.59 g/mol
LogP2.75
Rot. Bonds5

About 7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 130363463) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID130363463
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3cccc(C4(N5CCOCC5)COC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIInChI=1S/C27H31N7O3/c28-26-25-22(23-4-7-30-33(23)21-5-10-35-11-6-21)15-24(34(25)31-18-29-26)19-2-1-3-20(14-19)27(16-37-17-27)32-8-12-36-13-9-32/h1-4,7,14-15,18,21H,5-6,8-13,16-17H2,(H2,28,29,31)
InChIKeyXNBJUATXKWRXPO-UHFFFAOYSA-N
XLogP2.75
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 130363463) is 7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(-c3cccc(C4(N5CCOCC5)COC4)c3)cc(-c3ccnn3C3CCOCC3)c12.
What is the InChIKey of 7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is XNBJUATXKWRXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c28-26-25-22(23-4-7-30-33(23)21-5-10-35-11-6-21)15-24(34(25)31-18-29-26)19-2-1-3-20(14-19)27(16-37-17-27)32-8-12-36-13-9-32/h1-4,7,14-15,18,21H,5-6,8-13,16-17H2,(H2,28,29,31).
What are the key properties of 7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 501.59 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-morpholin-4-yloxetan-3-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 130363463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).