(2R)-2-[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]propan-1-ol

C28H31FN10O — CID 155190276

IUPAC(2R)-2-[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]propan-1-ol
SMILESC[C@H](CO)n1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C28H31FN10O/c1-19(17-40)38-16-21(12-34-38)20-11-25-26(33-18-35-39(25)15-20)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/h3-6,11-16,18-19,40H,7-10,17,30H2,1-2H3/t19-,28+/m1/s1
InChIKeyIKNZABOYOGXEHS-GDJIYFAZSA-N
MW542.62 g/mol
LogP2.62
Rot. Bonds7

About (2R)-2-[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]propan-1-ol

(2R)-2-[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]propan-1-ol (PubChem CID 155190276) has the molecular formula C28H31FN10O and a molecular weight of 542.62 g/mol. Its IUPAC name is (2R)-2-[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]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[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]propan-1-ol
PubChem CID155190276
Molecular FormulaC28H31FN10O
Molecular Weight542.62 g/mol
Exact Mass542.27
IUPAC Name(2R)-2-[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]propan-1-ol
SMILESC[C@H](CO)n1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C28H31FN10O/c1-19(17-40)38-16-21(12-34-38)20-11-25-26(33-18-35-39(25)15-20)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/h3-6,11-16,18-19,40H,7-10,17,30H2,1-2H3/t19-,28+/m1/s1
InChIKeyIKNZABOYOGXEHS-GDJIYFAZSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[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]propan-1-ol with MolForge

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Related Compounds

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CID 10224714
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CID 9953906
CID 9953906
CID 70984064
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CID 155190269
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CID 73504719
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CID 25053130
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CID 25211051
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CID 71525988

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[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]propan-1-ol?
The IUPAC name of (2R)-2-[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]propan-1-ol (CID 155190276) is (2R)-2-[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]propan-1-ol.
What is the SMILES notation for (2R)-2-[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]propan-1-ol?
The canonical SMILES for (2R)-2-[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]propan-1-ol is C[C@H](CO)n1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (2R)-2-[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]propan-1-ol?
The InChIKey is IKNZABOYOGXEHS-GDJIYFAZSA-N. The full InChI is InChI=1S/C28H31FN10O/c1-19(17-40)38-16-21(12-34-38)20-11-25-26(33-18-35-39(25)15-20)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/h3-6,11-16,18-19,40H,7-10,17,30H2,1-2H3/t19-,28+/m1/s1.
What are the key properties of (2R)-2-[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]propan-1-ol?
(2R)-2-[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]propan-1-ol has a molecular weight of 542.62 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[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]propan-1-ol is sourced from PubChem (CID 155190276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).