(1S)-1-(4-chloro-2-fluorophenyl)-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

C26H26ClFN10 — CID 118032969

IUPAC(1S)-1-(4-chloro-2-fluorophenyl)-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(Cl)cc6F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H26ClFN10/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-/m0/s1
InChIKeyVBFUTTJAKPLRHS-SANMLTNESA-N
MW533.02 g/mol
LogP3.26
Rot. Bonds5

About (1S)-1-(4-chloro-2-fluorophenyl)-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

(1S)-1-(4-chloro-2-fluorophenyl)-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 118032969) has the molecular formula C26H26ClFN10 and a molecular weight of 533.02 g/mol. Its IUPAC name is (1S)-1-(4-chloro-2-fluorophenyl)-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(1S)-1-(4-chloro-2-fluorophenyl)-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 CID118032969
Molecular FormulaC26H26ClFN10
Molecular Weight533.02 g/mol
Exact Mass532.20
IUPAC Name(1S)-1-(4-chloro-2-fluorophenyl)-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(Cl)cc6F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H26ClFN10/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-/m0/s1
InChIKeyVBFUTTJAKPLRHS-SANMLTNESA-N
XLogP3.26
TPSA106.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.02
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S)-1-(4-chloro-2-fluorophenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-2-fluorophenyl)-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 (1S)-1-(4-chloro-2-fluorophenyl)-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 118032969) is (1S)-1-(4-chloro-2-fluorophenyl)-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 (1S)-1-(4-chloro-2-fluorophenyl)-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 (1S)-1-(4-chloro-2-fluorophenyl)-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(Cl)cc6F)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (1S)-1-(4-chloro-2-fluorophenyl)-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 VBFUTTJAKPLRHS-SANMLTNESA-N. The full InChI is InChI=1S/C26H26ClFN10/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-/m0/s1.
What are the key properties of (1S)-1-(4-chloro-2-fluorophenyl)-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?
(1S)-1-(4-chloro-2-fluorophenyl)-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 533.02 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chloro-2-fluorophenyl)-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 118032969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).