3-[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 155190300

IUPAC3-[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(C6CC(O)C6)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)38-8-6-37(7-9-38)27-26-10-19(16-40(26)36-18-34-27)20-13-35-39(17-20)24-11-25(41)12-24/h2-5,10,13-18,24-25,41H,6-9,11-12,31H2,1H3/t24?,25?,29-/m0/s1
InChIKeyHTSXPGZYHWSIKE-CHMOGPKOSA-N
MW554.63 g/mol
LogP2.77
Rot. Bonds6

About 3-[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

3-[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 155190300) has the molecular formula C29H31FN10O and a molecular weight of 554.63 g/mol. Its IUPAC name is 3-[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 Name3-[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 CID155190300
Molecular FormulaC29H31FN10O
Molecular Weight554.63 g/mol
Exact Mass554.27
IUPAC Name3-[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(C6CC(O)C6)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)38-8-6-37(7-9-38)27-26-10-19(16-40(26)36-18-34-27)20-13-35-39(17-20)24-11-25(41)12-24/h2-5,10,13-18,24-25,41H,6-9,11-12,31H2,1H3/t24?,25?,29-/m0/s1
InChIKeyHTSXPGZYHWSIKE-CHMOGPKOSA-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 3-[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 3-[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 3-[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 155190300) is 3-[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 3-[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 3-[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(C6CC(O)C6)c5)cc34)CC2)nc1.
What is the InChIKey of 3-[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 HTSXPGZYHWSIKE-CHMOGPKOSA-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)38-8-6-37(7-9-38)27-26-10-19(16-40(26)36-18-34-27)20-13-35-39(17-20)24-11-25(41)12-24/h2-5,10,13-18,24-25,41H,6-9,11-12,31H2,1H3/t24?,25?,29-/m0/s1.
What are the key properties of 3-[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?
3-[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 3-[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 155190300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).