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5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane

C20H33BrN6 — CID 156857315

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane
SMILESCCC.CN1CCN(C2CCC(c3cc(Br)c4c(N)ncnn34)CC2)CC1
InChIInChI=1S/C17H25BrN6.C3H8/c1-22-6-8-23(9-7-22)13-4-2-12(3-5-13)15-10-14(18)16-17(19)20-11-21-24(15)16;1-3-2/h10-13H,2-9H2,1H3,(H2,19,20,21);3H2,1-2H3
InChIKeyMWVDWHZSCGKOCE-UHFFFAOYSA-N
MW437.43 g/mol
LogP3.76
Rot. Bonds2

About 5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane

5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane (PubChem CID 156857315) has the molecular formula C20H33BrN6 and a molecular weight of 437.43 g/mol. Its IUPAC name is 5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane.

Molecular Properties

Compound Name5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane
PubChem CID156857315
Molecular FormulaC20H33BrN6
Molecular Weight437.43 g/mol
Exact Mass436.20
IUPAC Name5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane
SMILESCCC.CN1CCN(C2CCC(c3cc(Br)c4c(N)ncnn34)CC2)CC1
InChIInChI=1S/C17H25BrN6.C3H8/c1-22-6-8-23(9-7-22)13-4-2-12(3-5-13)15-10-14(18)16-17(19)20-11-21-24(15)16;1-3-2/h10-13H,2-9H2,1H3,(H2,19,20,21);3H2,1-2H3
InChIKeyMWVDWHZSCGKOCE-UHFFFAOYSA-N
XLogP3.76
TPSA62.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane?
The IUPAC name of 5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane (CID 156857315) is 5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane.
What is the SMILES notation for 5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane?
The canonical SMILES for 5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane is CCC.CN1CCN(C2CCC(c3cc(Br)c4c(N)ncnn34)CC2)CC1.
What is the InChIKey of 5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane?
The InChIKey is MWVDWHZSCGKOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN6.C3H8/c1-22-6-8-23(9-7-22)13-4-2-12(3-5-13)15-10-14(18)16-17(19)20-11-21-24(15)16;1-3-2/h10-13H,2-9H2,1H3,(H2,19,20,21);3H2,1-2H3.
What are the key properties of 5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane?
5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane has a molecular weight of 437.43 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane is sourced from PubChem (CID 156857315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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