(1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

C26H26F2N10 — CID 118032917

IUPAC(1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H26F2N10/c1-26(29,21-4-3-20(27)10-22(21)28)19-12-30-25(31-13-19)37-7-5-36(6-8-37)24-23-9-17(15-38(23)34-16-32-24)18-11-33-35(2)14-18/h3-4,9-16H,5-8,29H2,1-2H3/t26-/m1/s1
InChIKeyPILDQVSYXZMXJU-AREMUKBSSA-N
MW516.56 g/mol
LogP2.75
Rot. Bonds5

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

(1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (PubChem CID 118032917) has the molecular formula C26H26F2N10 and a molecular weight of 516.56 g/mol. Its IUPAC name is (1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
PubChem CID118032917
Molecular FormulaC26H26F2N10
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC Name(1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H26F2N10/c1-26(29,21-4-3-20(27)10-22(21)28)19-12-30-25(31-13-19)37-7-5-36(6-8-37)24-23-9-17(15-38(23)34-16-32-24)18-11-33-35(2)14-18/h3-4,9-16H,5-8,29H2,1-2H3/t26-/m1/s1
InChIKeyPILDQVSYXZMXJU-AREMUKBSSA-N
XLogP2.75
TPSA106.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The IUPAC name of (1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (CID 118032917) is (1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-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 (1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The canonical SMILES for (1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6F)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The InChIKey is PILDQVSYXZMXJU-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26F2N10/c1-26(29,21-4-3-20(27)10-22(21)28)19-12-30-25(31-13-19)37-7-5-36(6-8-37)24-23-9-17(15-38(23)34-16-32-24)18-11-33-35(2)14-18/h3-4,9-16H,5-8,29H2,1-2H3/t26-/m1/s1.
What are the key properties of (1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
(1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine has a molecular weight of 516.56 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 118032917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).