4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

C27H28FN9O — CID 118032901

IUPAC4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCO[C@@](C)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1
InChIInChI=1S/C27H28FN9O/c1-27(38-3,21-4-6-23(28)7-5-21)22-14-29-26(30-15-22)36-10-8-35(9-11-36)25-24-12-19(17-37(24)33-18-31-25)20-13-32-34(2)16-20/h4-7,12-18H,8-11H2,1-3H3/t27-/m0/s1
InChIKeyFKNPENIHAAPMRC-MHZLTWQESA-N
MW513.58 g/mol
LogP3.30
Rot. Bonds6

About 4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118032901) has the molecular formula C27H28FN9O and a molecular weight of 513.58 g/mol. Its IUPAC name is 4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID118032901
Molecular FormulaC27H28FN9O
Molecular Weight513.58 g/mol
Exact Mass513.24
IUPAC Name4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCO[C@@](C)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1
InChIInChI=1S/C27H28FN9O/c1-27(38-3,21-4-6-23(28)7-5-21)22-14-29-26(30-15-22)36-10-8-35(9-11-36)25-24-12-19(17-37(24)33-18-31-25)20-13-32-34(2)16-20/h4-7,12-18H,8-11H2,1-3H3/t27-/m0/s1
InChIKeyFKNPENIHAAPMRC-MHZLTWQESA-N
XLogP3.30
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 118032901) is 4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is CO[C@@](C)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1.
What is the InChIKey of 4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is FKNPENIHAAPMRC-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28FN9O/c1-27(38-3,21-4-6-23(28)7-5-21)22-14-29-26(30-15-22)36-10-8-35(9-11-36)25-24-12-19(17-37(24)33-18-31-25)20-13-32-34(2)16-20/h4-7,12-18H,8-11H2,1-3H3/t27-/m0/s1.
What are the key properties of 4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 513.58 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-methoxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118032901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).