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

C25H30N8O — CID 130363418

IUPAC7-[3-(4-methylpiperazin-1-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1
InChIInChI=1S/C25H30N8O/c1-30-9-11-31(12-10-30)20-4-2-3-18(15-20)23-16-21(24-25(26)27-17-29-33(23)24)22-5-8-28-32(22)19-6-13-34-14-7-19/h2-5,8,15-17,19H,6-7,9-14H2,1H3,(H2,26,27,29)
InChIKeyBDHYDEGCUXXVCD-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.95
Rot. Bonds4

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

7-[3-(4-methylpiperazin-1-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 130363418) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 7-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID130363418
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name7-[3-(4-methylpiperazin-1-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1
InChIInChI=1S/C25H30N8O/c1-30-9-11-31(12-10-30)20-4-2-3-18(15-20)23-16-21(24-25(26)27-17-29-33(23)24)22-5-8-28-32(22)19-6-13-34-14-7-19/h2-5,8,15-17,19H,6-7,9-14H2,1H3,(H2,26,27,29)
InChIKeyBDHYDEGCUXXVCD-UHFFFAOYSA-N
XLogP2.95
TPSA89.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 130363418) is 7-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CN1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1.
What is the InChIKey of 7-[3-(4-methylpiperazin-1-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is BDHYDEGCUXXVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-30-9-11-31(12-10-30)20-4-2-3-18(15-20)23-16-21(24-25(26)27-17-29-33(23)24)22-5-8-28-32(22)19-6-13-34-14-7-19/h2-5,8,15-17,19H,6-7,9-14H2,1H3,(H2,26,27,29).
What are the key properties of 7-[3-(4-methylpiperazin-1-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[3-(4-methylpiperazin-1-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 458.57 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-methylpiperazin-1-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 130363418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).