4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

C24H22FN9O — CID 118032846

IUPAC4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(Oc6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C24H22FN9O/c1-31-14-18(11-29-31)17-10-22-23(28-16-30-34(22)15-17)32-6-8-33(9-7-32)24-26-12-21(13-27-24)35-20-4-2-19(25)3-5-20/h2-5,10-16H,6-9H2,1H3
InChIKeyMGTUYHZWVGTGGI-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.18
Rot. Bonds5

About 4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118032846) has the molecular formula C24H22FN9O and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID118032846
Molecular FormulaC24H22FN9O
Molecular Weight471.50 g/mol
Exact Mass471.19
IUPAC Name4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(Oc6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C24H22FN9O/c1-31-14-18(11-29-31)17-10-22-23(28-16-30-34(22)15-17)32-6-8-33(9-7-32)24-26-12-21(13-27-24)35-20-4-2-19(25)3-5-20/h2-5,10-16H,6-9H2,1H3
InChIKeyMGTUYHZWVGTGGI-UHFFFAOYSA-N
XLogP3.18
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 118032846) is 4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is Cn1cc(-c2cc3c(N4CCN(c5ncc(Oc6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of 4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is MGTUYHZWVGTGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN9O/c1-31-14-18(11-29-31)17-10-22-23(28-16-30-34(22)15-17)32-6-8-33(9-7-32)24-26-12-21(13-27-24)35-20-4-2-19(25)3-5-20/h2-5,10-16H,6-9H2,1H3.
What are the key properties of 4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 471.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118032846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).