1-[4-[4-[4-[5-[(1S)-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]-2-methylpropan-2-ol

C29H33FN10O — CID 155190325

IUPAC1-[4-[4-[4-[5-[(1S)-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]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C29H33FN10O/c1-28(2,41)18-39-16-21(13-35-39)20-12-25-26(34-19-36-40(25)17-20)37-8-10-38(11-9-37)27-32-14-23(15-33-27)29(3,31)22-4-6-24(30)7-5-22/h4-7,12-17,19,41H,8-11,18,31H2,1-3H3/t29-/m0/s1
InChIKeyZDOCYNAMRNTZSX-LJAQVGFWSA-N
MW556.65 g/mol
LogP2.84
Rot. Bonds7

About 1-[4-[4-[4-[5-[(1S)-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]-2-methylpropan-2-ol

1-[4-[4-[4-[5-[(1S)-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]-2-methylpropan-2-ol (PubChem CID 155190325) has the molecular formula C29H33FN10O and a molecular weight of 556.65 g/mol. Its IUPAC name is 1-[4-[4-[4-[5-[(1S)-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]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[4-[4-[5-[(1S)-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]-2-methylpropan-2-ol
PubChem CID155190325
Molecular FormulaC29H33FN10O
Molecular Weight556.65 g/mol
Exact Mass556.28
IUPAC Name1-[4-[4-[4-[5-[(1S)-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]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C29H33FN10O/c1-28(2,41)18-39-16-21(13-35-39)20-12-25-26(34-19-36-40(25)17-20)37-8-10-38(11-9-37)27-32-14-23(15-33-27)29(3,31)22-4-6-24(30)7-5-22/h4-7,12-17,19,41H,8-11,18,31H2,1-3H3/t29-/m0/s1
InChIKeyZDOCYNAMRNTZSX-LJAQVGFWSA-N
XLogP2.84
TPSA126.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[4-[4-[5-[(1S)-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]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[5-[(1S)-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]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[4-[4-[5-[(1S)-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]-2-methylpropan-2-ol (CID 155190325) is 1-[4-[4-[4-[5-[(1S)-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]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[4-[4-[5-[(1S)-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]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[4-[4-[5-[(1S)-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]-2-methylpropan-2-ol is CC(C)(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-[(1S)-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]-2-methylpropan-2-ol?
The InChIKey is ZDOCYNAMRNTZSX-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33FN10O/c1-28(2,41)18-39-16-21(13-35-39)20-12-25-26(34-19-36-40(25)17-20)37-8-10-38(11-9-37)27-32-14-23(15-33-27)29(3,31)22-4-6-24(30)7-5-22/h4-7,12-17,19,41H,8-11,18,31H2,1-3H3/t29-/m0/s1.
What are the key properties of 1-[4-[4-[4-[5-[(1S)-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]-2-methylpropan-2-ol?
1-[4-[4-[4-[5-[(1S)-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]-2-methylpropan-2-ol has a molecular weight of 556.65 g/mol, XLogP of 2.84, 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-[(1S)-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]-2-methylpropan-2-ol is sourced from PubChem (CID 155190325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).