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

C25H24FN9O — CID 118032867

IUPAC(S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@H](O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C25H24FN9O/c1-32-14-20(13-30-32)18-10-22-24(29-16-31-35(22)15-18)33-6-8-34(9-7-33)25-27-11-19(12-28-25)23(36)17-2-4-21(26)5-3-17/h2-5,10-16,23,36H,6-9H2,1H3/t23-/m0/s1
InChIKeyOEVGJYDLKXZQHO-QHCPKHFHSA-N
MW485.53 g/mol
LogP2.47
Rot. Bonds5

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

(S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol (PubChem CID 118032867) has the molecular formula C25H24FN9O and a molecular weight of 485.53 g/mol. Its IUPAC name is (S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name(S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
PubChem CID118032867
Molecular FormulaC25H24FN9O
Molecular Weight485.53 g/mol
Exact Mass485.21
IUPAC Name(S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@H](O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C25H24FN9O/c1-32-14-20(13-30-32)18-10-22-24(29-16-31-35(22)15-18)33-6-8-34(9-7-33)25-27-11-19(12-28-25)23(36)17-2-4-21(26)5-3-17/h2-5,10-16,23,36H,6-9H2,1H3/t23-/m0/s1
InChIKeyOEVGJYDLKXZQHO-QHCPKHFHSA-N
XLogP2.47
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol?
The IUPAC name of (S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol (CID 118032867) is (S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol.
What is the SMILES notation for (S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol?
The canonical SMILES for (S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol is Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@H](O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol?
The InChIKey is OEVGJYDLKXZQHO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24FN9O/c1-32-14-20(13-30-32)18-10-22-24(29-16-31-35(22)15-18)33-6-8-34(9-7-33)25-27-11-19(12-28-25)23(36)17-2-4-21(26)5-3-17/h2-5,10-16,23,36H,6-9H2,1H3/t23-/m0/s1.
What are the key properties of (S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol?
(S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol has a molecular weight of 485.53 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol is sourced from PubChem (CID 118032867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).