1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol

C28H31FN10O — CID 155190330

IUPAC1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C28H31FN10O/c1-19(40)15-38-16-21(12-34-38)20-11-25-26(33-18-35-39(25)17-20)36-7-9-37(10-8-36)27-31-13-23(14-32-27)28(2,30)22-3-5-24(29)6-4-22/h3-6,11-14,16-19,40H,7-10,15,30H2,1-2H3
InChIKeyOPOILSUUPUWPEK-UHFFFAOYSA-N
MW542.62 g/mol
LogP2.45
Rot. Bonds7

About 1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol

1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol (PubChem CID 155190330) has the molecular formula C28H31FN10O and a molecular weight of 542.62 g/mol. Its IUPAC name is 1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol
PubChem CID155190330
Molecular FormulaC28H31FN10O
Molecular Weight542.62 g/mol
Exact Mass542.27
IUPAC Name1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C28H31FN10O/c1-19(40)15-38-16-21(12-34-38)20-11-25-26(33-18-35-39(25)17-20)36-7-9-37(10-8-36)27-31-13-23(14-32-27)28(2,30)22-3-5-24(29)6-4-22/h3-6,11-14,16-19,40H,7-10,15,30H2,1-2H3
InChIKeyOPOILSUUPUWPEK-UHFFFAOYSA-N
XLogP2.45
TPSA126.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol (CID 155190330) is 1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol is CC(O)Cn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of 1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol?
The InChIKey is OPOILSUUPUWPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN10O/c1-19(40)15-38-16-21(12-34-38)20-11-25-26(33-18-35-39(25)17-20)36-7-9-37(10-8-36)27-31-13-23(14-32-27)28(2,30)22-3-5-24(29)6-4-22/h3-6,11-14,16-19,40H,7-10,15,30H2,1-2H3.
What are the key properties of 1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol?
1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol has a molecular weight of 542.62 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 155190330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).