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

C25H29N7O2 — CID 130363738

IUPAC7-[3-(morpholin-4-ylmethyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3cccc(CN4CCOCC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIInChI=1S/C25H29N7O2/c26-25-24-21(22-4-7-28-31(22)20-5-10-33-11-6-20)15-23(32(24)29-17-27-25)19-3-1-2-18(14-19)16-30-8-12-34-13-9-30/h1-4,7,14-15,17,20H,5-6,8-13,16H2,(H2,26,27,29)
InChIKeyUUPBOPJHEGFLJR-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.03
Rot. Bonds5

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

7-[3-(morpholin-4-ylmethyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 130363738) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 7-[3-(morpholin-4-ylmethyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[3-(morpholin-4-ylmethyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID130363738
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name7-[3-(morpholin-4-ylmethyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3cccc(CN4CCOCC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIInChI=1S/C25H29N7O2/c26-25-24-21(22-4-7-28-31(22)20-5-10-33-11-6-20)15-23(32(24)29-17-27-25)19-3-1-2-18(14-19)16-30-8-12-34-13-9-30/h1-4,7,14-15,17,20H,5-6,8-13,16H2,(H2,26,27,29)
InChIKeyUUPBOPJHEGFLJR-UHFFFAOYSA-N
XLogP3.03
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 130363738) is 7-[3-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(-c3cccc(CN4CCOCC4)c3)cc(-c3ccnn3C3CCOCC3)c12.
What is the InChIKey of 7-[3-(morpholin-4-ylmethyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is UUPBOPJHEGFLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c26-25-24-21(22-4-7-28-31(22)20-5-10-33-11-6-20)15-23(32(24)29-17-27-25)19-3-1-2-18(14-19)16-30-8-12-34-13-9-30/h1-4,7,14-15,17,20H,5-6,8-13,16H2,(H2,26,27,29).
What are the key properties of 7-[3-(morpholin-4-ylmethyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[3-(morpholin-4-ylmethyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 459.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(morpholin-4-ylmethyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 130363738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).