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

C27H28FN9O — CID 118032912

IUPAC(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(CO)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C27H28FN9O/c1-27(17-38,21-3-5-23(28)6-4-21)22-13-29-26(30-14-22)36-9-7-35(8-10-36)25-24-11-19(16-37(24)33-18-31-25)20-12-32-34(2)15-20/h3-6,11-16,18,38H,7-10,17H2,1-2H3/t27-/m0/s1
InChIKeyPSRACJCZICIICM-MHZLTWQESA-N
MW513.58 g/mol
LogP2.68
Rot. Bonds6

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

(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol (PubChem CID 118032912) has the molecular formula C27H28FN9O and a molecular weight of 513.58 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol
PubChem CID118032912
Molecular FormulaC27H28FN9O
Molecular Weight513.58 g/mol
Exact Mass513.24
IUPAC Name(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(CO)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C27H28FN9O/c1-27(17-38,21-3-5-23(28)6-4-21)22-13-29-26(30-14-22)36-9-7-35(8-10-36)25-24-11-19(16-37(24)33-18-31-25)20-12-32-34(2)15-20/h3-6,11-16,18,38H,7-10,17H2,1-2H3/t27-/m0/s1
InChIKeyPSRACJCZICIICM-MHZLTWQESA-N
XLogP2.68
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol?
The IUPAC name of (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol (CID 118032912) is (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol is Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(CO)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol?
The InChIKey is PSRACJCZICIICM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28FN9O/c1-27(17-38,21-3-5-23(28)6-4-21)22-13-29-26(30-14-22)36-9-7-35(8-10-36)25-24-11-19(16-37(24)33-18-31-25)20-12-32-34(2)15-20/h3-6,11-16,18,38H,7-10,17H2,1-2H3/t27-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol?
(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol has a molecular weight of 513.58 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol is sourced from PubChem (CID 118032912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).