(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine

C27H30N10 — CID 118032871

IUPAC(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine
SMILESCCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccccc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C27H30N10/c1-3-36-17-21(14-32-36)20-13-24-25(31-19-33-37(24)18-20)34-9-11-35(12-10-34)26-29-15-23(16-30-26)27(2,28)22-7-5-4-6-8-22/h4-8,13-19H,3,9-12,28H2,1-2H3/t27-/m0/s1
InChIKeyNAAYHVVGNGGMCD-MHZLTWQESA-N
MW494.61 g/mol
LogP2.95
Rot. Bonds6

About (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine

(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine (PubChem CID 118032871) has the molecular formula C27H30N10 and a molecular weight of 494.61 g/mol. Its IUPAC name is (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine
PubChem CID118032871
Molecular FormulaC27H30N10
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine
SMILESCCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccccc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C27H30N10/c1-3-36-17-21(14-32-36)20-13-24-25(31-19-33-37(24)18-20)34-9-11-35(12-10-34)26-29-15-23(16-30-26)27(2,28)22-7-5-4-6-8-22/h4-8,13-19H,3,9-12,28H2,1-2H3/t27-/m0/s1
InChIKeyNAAYHVVGNGGMCD-MHZLTWQESA-N
XLogP2.95
TPSA106.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine?
The IUPAC name of (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine (CID 118032871) is (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine.
What is the SMILES notation for (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine?
The canonical SMILES for (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine is CCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccccc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine?
The InChIKey is NAAYHVVGNGGMCD-MHZLTWQESA-N. The full InChI is InChI=1S/C27H30N10/c1-3-36-17-21(14-32-36)20-13-24-25(31-19-33-37(24)18-20)34-9-11-35(12-10-34)26-29-15-23(16-30-26)27(2,28)22-7-5-4-6-8-22/h4-8,13-19H,3,9-12,28H2,1-2H3/t27-/m0/s1.
What are the key properties of (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine?
(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine has a molecular weight of 494.61 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine is sourced from PubChem (CID 118032871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).