trans-(1S,2S)-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]cyclobutan-1-ol

C29H31FN10O — CID 155190280

IUPACtrans-(1S,2S)-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]cyclobutan-1-ol
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@H]6CC[C@@H]6O)c5)cc34)CC2)nc1
InChIInChI=1S/C29H31FN10O/c1-29(31,21-2-4-23(30)5-3-21)22-14-32-28(33-15-22)38-10-8-37(9-11-38)27-25-12-19(16-40(25)36-18-34-27)20-13-35-39(17-20)24-6-7-26(24)41/h2-5,12-18,24,26,41H,6-11,31H2,1H3/t24-,26-,29-/m0/s1
InChIKeyGKGYPYUUAKEOMQ-MIUCGUHXSA-N
MW554.63 g/mol
LogP2.77
Rot. Bonds6

About trans-(1S,2S)-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]cyclobutan-1-ol

trans-(1S,2S)-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]cyclobutan-1-ol (PubChem CID 155190280) has the molecular formula C29H31FN10O and a molecular weight of 554.63 g/mol. Its IUPAC name is trans-(1S,2S)-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]cyclobutan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-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]cyclobutan-1-ol
PubChem CID155190280
Molecular FormulaC29H31FN10O
Molecular Weight554.63 g/mol
Exact Mass554.27
IUPAC Nametrans-(1S,2S)-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]cyclobutan-1-ol
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@H]6CC[C@@H]6O)c5)cc34)CC2)nc1
InChIInChI=1S/C29H31FN10O/c1-29(31,21-2-4-23(30)5-3-21)22-14-32-28(33-15-22)38-10-8-37(9-11-38)27-25-12-19(16-40(25)36-18-34-27)20-13-35-39(17-20)24-6-7-26(24)41/h2-5,12-18,24,26,41H,6-11,31H2,1H3/t24-,26-,29-/m0/s1
InChIKeyGKGYPYUUAKEOMQ-MIUCGUHXSA-N
XLogP2.77
TPSA126.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze trans-(1S,2S)-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]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-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]cyclobutan-1-ol?
The IUPAC name of trans-(1S,2S)-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]cyclobutan-1-ol (CID 155190280) is trans-(1S,2S)-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]cyclobutan-1-ol.
What is the SMILES notation for trans-(1S,2S)-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]cyclobutan-1-ol?
The canonical SMILES for trans-(1S,2S)-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]cyclobutan-1-ol is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@H]6CC[C@@H]6O)c5)cc34)CC2)nc1.
What is the InChIKey of trans-(1S,2S)-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]cyclobutan-1-ol?
The InChIKey is GKGYPYUUAKEOMQ-MIUCGUHXSA-N. The full InChI is InChI=1S/C29H31FN10O/c1-29(31,21-2-4-23(30)5-3-21)22-14-32-28(33-15-22)38-10-8-37(9-11-38)27-25-12-19(16-40(25)36-18-34-27)20-13-35-39(17-20)24-6-7-26(24)41/h2-5,12-18,24,26,41H,6-11,31H2,1H3/t24-,26-,29-/m0/s1.
What are the key properties of trans-(1S,2S)-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]cyclobutan-1-ol?
trans-(1S,2S)-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]cyclobutan-1-ol has a molecular weight of 554.63 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-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]cyclobutan-1-ol is sourced from PubChem (CID 155190280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).