(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

C29H31FN10O — CID 155190337

IUPAC(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(CC6COC6)c5)cc34)CC2)nc1
InChIInChI=1S/C29H31FN10O/c1-29(31,23-2-4-25(30)5-3-23)24-12-32-28(33-13-24)38-8-6-37(7-9-38)27-26-10-21(16-40(26)36-19-34-27)22-11-35-39(15-22)14-20-17-41-18-20/h2-5,10-13,15-16,19-20H,6-9,14,17-18,31H2,1H3/t29-/m0/s1
InChIKeyZNRLUMAQXXGHLH-LJAQVGFWSA-N
MW554.63 g/mol
LogP2.72
Rot. Bonds7

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (PubChem CID 155190337) has the molecular formula C29H31FN10O and a molecular weight of 554.63 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
PubChem CID155190337
Molecular FormulaC29H31FN10O
Molecular Weight554.63 g/mol
Exact Mass554.27
IUPAC Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(CC6COC6)c5)cc34)CC2)nc1
InChIInChI=1S/C29H31FN10O/c1-29(31,23-2-4-25(30)5-3-23)24-12-32-28(33-13-24)38-8-6-37(7-9-38)27-26-10-21(16-40(26)36-19-34-27)22-11-35-39(15-22)14-20-17-41-18-20/h2-5,10-13,15-16,19-20H,6-9,14,17-18,31H2,1H3/t29-/m0/s1
InChIKeyZNRLUMAQXXGHLH-LJAQVGFWSA-N
XLogP2.72
TPSA115.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)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 (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (CID 155190337) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)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 (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(CC6COC6)c5)cc34)CC2)nc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The InChIKey is ZNRLUMAQXXGHLH-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H31FN10O/c1-29(31,23-2-4-25(30)5-3-23)24-12-32-28(33-13-24)38-8-6-37(7-9-38)27-26-10-21(16-40(26)36-19-34-27)22-11-35-39(15-22)14-20-17-41-18-20/h2-5,10-13,15-16,19-20H,6-9,14,17-18,31H2,1H3/t29-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)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 554.63 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)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 155190337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).