1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

C36H37FN10O — CID 167002249

IUPAC1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESCC(N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@@H]6CC[C@H]6OCc6ccccc6)c5)cc34)CC2)nc1
InChIInChI=1S/C36H37FN10O/c1-36(38,28-7-9-30(37)10-8-28)29-19-39-35(40-20-29)45-15-13-44(14-16-45)34-32-17-26(21-47(32)43-24-41-34)27-18-42-46(22-27)31-11-12-33(31)48-23-25-5-3-2-4-6-25/h2-10,17-22,24,31,33H,11-16,23,38H2,1H3/t31-,33-,36?/m1/s1
InChIKeyRNZWWQWSGSEQHR-FOQVLGDDSA-N
MW644.76 g/mol
LogP4.99
Rot. Bonds9

About 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (PubChem CID 167002249) has the molecular formula C36H37FN10O and a molecular weight of 644.76 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
PubChem CID167002249
Molecular FormulaC36H37FN10O
Molecular Weight644.76 g/mol
Exact Mass644.31
IUPAC Name1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESCC(N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@@H]6CC[C@H]6OCc6ccccc6)c5)cc34)CC2)nc1
InChIInChI=1S/C36H37FN10O/c1-36(38,28-7-9-30(37)10-8-28)29-19-39-35(40-20-29)45-15-13-44(14-16-45)34-32-17-26(21-47(32)43-24-41-34)27-18-42-46(22-27)31-11-12-33(31)48-23-25-5-3-2-4-6-25/h2-10,17-22,24,31,33H,11-16,23,38H2,1H3/t31-,33-,36?/m1/s1
InChIKeyRNZWWQWSGSEQHR-FOQVLGDDSA-N
XLogP4.99
TPSA115.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The IUPAC name of 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (CID 167002249) is 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The canonical SMILES for 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is CC(N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@@H]6CC[C@H]6OCc6ccccc6)c5)cc34)CC2)nc1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The InChIKey is RNZWWQWSGSEQHR-FOQVLGDDSA-N. The full InChI is InChI=1S/C36H37FN10O/c1-36(38,28-7-9-30(37)10-8-28)29-19-39-35(40-20-29)45-15-13-44(14-16-45)34-32-17-26(21-47(32)43-24-41-34)27-18-42-46(22-27)31-11-12-33(31)48-23-25-5-3-2-4-6-25/h2-10,17-22,24,31,33H,11-16,23,38H2,1H3/t31-,33-,36?/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine has a molecular weight of 644.76 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 167002249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).