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

C26H27N9O — CID 118032858

IUPAC(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccccc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H27N9O/c1-26(36,21-6-4-3-5-7-21)22-14-27-25(28-15-22)34-10-8-33(9-11-34)24-23-12-19(17-35(23)31-18-29-24)20-13-30-32(2)16-20/h3-7,12-18,36H,8-11H2,1-2H3/t26-/m0/s1
InChIKeyZOKZCPKMAALDBV-SANMLTNESA-N
MW481.56 g/mol
LogP2.50
Rot. Bonds5

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

(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol (PubChem CID 118032858) has the molecular formula C26H27N9O and a molecular weight of 481.56 g/mol. Its IUPAC name is (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol
PubChem CID118032858
Molecular FormulaC26H27N9O
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC Name(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccccc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H27N9O/c1-26(36,21-6-4-3-5-7-21)22-14-27-25(28-15-22)34-10-8-33(9-11-34)24-23-12-19(17-35(23)31-18-29-24)20-13-30-32(2)16-20/h3-7,12-18,36H,8-11H2,1-2H3/t26-/m0/s1
InChIKeyZOKZCPKMAALDBV-SANMLTNESA-N
XLogP2.50
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol?
The IUPAC name of (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol (CID 118032858) is (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol.
What is the SMILES notation for (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol?
The canonical SMILES for (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol is Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccccc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol?
The InChIKey is ZOKZCPKMAALDBV-SANMLTNESA-N. The full InChI is InChI=1S/C26H27N9O/c1-26(36,21-6-4-3-5-7-21)22-14-27-25(28-15-22)34-10-8-33(9-11-34)24-23-12-19(17-35(23)31-18-29-24)20-13-30-32(2)16-20/h3-7,12-18,36H,8-11H2,1-2H3/t26-/m0/s1.
What are the key properties of (1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol?
(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol has a molecular weight of 481.56 g/mol, XLogP of 2.50, 5 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-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol is sourced from PubChem (CID 118032858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).