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

C25H29N7O2 — CID 130363112

IUPAC7-[3-[3-(dimethylamino)oxetan-3-yl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN(C)C1(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)COC1
InChIInChI=1S/C25H29N7O2/c1-30(2)25(14-34-15-25)18-5-3-4-17(12-18)22-13-20(23-24(26)27-16-29-32(22)23)21-6-9-28-31(21)19-7-10-33-11-8-19/h3-6,9,12-13,16,19H,7-8,10-11,14-15H2,1-2H3,(H2,26,27,29)
InChIKeyXCLFJPMOGCOKSF-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.98
Rot. Bonds5

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

7-[3-[3-(dimethylamino)oxetan-3-yl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 130363112) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 7-[3-[3-(dimethylamino)oxetan-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-(dimethylamino)oxetan-3-yl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID130363112
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name7-[3-[3-(dimethylamino)oxetan-3-yl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN(C)C1(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)COC1
InChIInChI=1S/C25H29N7O2/c1-30(2)25(14-34-15-25)18-5-3-4-17(12-18)22-13-20(23-24(26)27-16-29-32(22)23)21-6-9-28-31(21)19-7-10-33-11-8-19/h3-6,9,12-13,16,19H,7-8,10-11,14-15H2,1-2H3,(H2,26,27,29)
InChIKeyXCLFJPMOGCOKSF-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[3-[3-(dimethylamino)oxetan-3-yl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-(dimethylamino)oxetan-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-(dimethylamino)oxetan-3-yl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 130363112) is 7-[3-[3-(dimethylamino)oxetan-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-(dimethylamino)oxetan-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-(dimethylamino)oxetan-3-yl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CN(C)C1(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)COC1.
What is the InChIKey of 7-[3-[3-(dimethylamino)oxetan-3-yl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is XCLFJPMOGCOKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-30(2)25(14-34-15-25)18-5-3-4-17(12-18)22-13-20(23-24(26)27-16-29-32(22)23)21-6-9-28-31(21)19-7-10-33-11-8-19/h3-6,9,12-13,16,19H,7-8,10-11,14-15H2,1-2H3,(H2,26,27,29).
What are the key properties of 7-[3-[3-(dimethylamino)oxetan-3-yl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[3-[3-(dimethylamino)oxetan-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 459.55 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-(dimethylamino)oxetan-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 130363112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).