(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol

C27H28FN9O — CID 118032906

IUPAC(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
SMILESCc1nn(C)cc1-c1cc2c(N3CCN(c4ncc([C@@](C)(O)c5ccc(F)cc5)cn4)CC3)ncnn2c1
InChIInChI=1S/C27H28FN9O/c1-18-23(16-34(3)33-18)19-12-24-25(31-17-32-37(24)15-19)35-8-10-36(11-9-35)26-29-13-21(14-30-26)27(2,38)20-4-6-22(28)7-5-20/h4-7,12-17,38H,8-11H2,1-3H3/t27-/m0/s1
InChIKeySMVFHSLHOHTTLE-MHZLTWQESA-N
MW513.58 g/mol
LogP2.95
Rot. Bonds5

About (1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol

(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol (PubChem CID 118032906) has the molecular formula C27H28FN9O and a molecular weight of 513.58 g/mol. Its IUPAC name is (1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
PubChem CID118032906
Molecular FormulaC27H28FN9O
Molecular Weight513.58 g/mol
Exact Mass513.24
IUPAC Name(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
SMILESCc1nn(C)cc1-c1cc2c(N3CCN(c4ncc([C@@](C)(O)c5ccc(F)cc5)cn4)CC3)ncnn2c1
InChIInChI=1S/C27H28FN9O/c1-18-23(16-34(3)33-18)19-12-24-25(31-17-32-37(24)15-19)35-8-10-36(11-9-35)26-29-13-21(14-30-26)27(2,38)20-4-6-22(28)7-5-20/h4-7,12-17,38H,8-11H2,1-3H3/t27-/m0/s1
InChIKeySMVFHSLHOHTTLE-MHZLTWQESA-N
XLogP2.95
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?
The IUPAC name of (1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol (CID 118032906) is (1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for (1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for (1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol is Cc1nn(C)cc1-c1cc2c(N3CCN(c4ncc([C@@](C)(O)c5ccc(F)cc5)cn4)CC3)ncnn2c1.
What is the InChIKey of (1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?
The InChIKey is SMVFHSLHOHTTLE-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28FN9O/c1-18-23(16-34(3)33-18)19-12-24-25(31-17-32-37(24)15-19)35-8-10-36(11-9-35)26-29-13-21(14-30-26)27(2,38)20-4-6-22(28)7-5-20/h4-7,12-17,38H,8-11H2,1-3H3/t27-/m0/s1.
What are the key properties of (1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?
(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol has a molecular weight of 513.58 g/mol, XLogP of 2.95, 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-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 118032906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).