[4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol

C18H22N6O — CID 71187479

IUPAC[4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol
SMILESNc1ncnn2c(CN3CCNCC3)cc(-c3ccc(CO)cc3)c12
InChIInChI=1S/C18H22N6O/c19-18-17-16(14-3-1-13(11-25)2-4-14)9-15(24(17)22-12-21-18)10-23-7-5-20-6-8-23/h1-4,9,12,20,25H,5-8,10-11H2,(H2,19,21,22)
InChIKeyDHQHURJKTWBXGX-UHFFFAOYSA-N
MW338.42 g/mol
LogP0.88
Rot. Bonds4

About [4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol

[4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol (PubChem CID 71187479) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is [4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol
PubChem CID71187479
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name[4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol
SMILESNc1ncnn2c(CN3CCNCC3)cc(-c3ccc(CO)cc3)c12
InChIInChI=1S/C18H22N6O/c19-18-17-16(14-3-1-13(11-25)2-4-14)9-15(24(17)22-12-21-18)10-23-7-5-20-6-8-23/h1-4,9,12,20,25H,5-8,10-11H2,(H2,19,21,22)
InChIKeyDHQHURJKTWBXGX-UHFFFAOYSA-N
XLogP0.88
TPSA91.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol?
The IUPAC name of [4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol (CID 71187479) is [4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol.
What is the SMILES notation for [4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol?
The canonical SMILES for [4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol is Nc1ncnn2c(CN3CCNCC3)cc(-c3ccc(CO)cc3)c12.
What is the InChIKey of [4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol?
The InChIKey is DHQHURJKTWBXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c19-18-17-16(14-3-1-13(11-25)2-4-14)9-15(24(17)22-12-21-18)10-23-7-5-20-6-8-23/h1-4,9,12,20,25H,5-8,10-11H2,(H2,19,21,22).
What are the key properties of [4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol?
[4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol has a molecular weight of 338.42 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methanol is sourced from PubChem (CID 71187479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).