ethane;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;morpholine

C30H37FN10OS — CID 144831604

About ethane;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;morpholine

ethane;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;morpholine (PubChem CID 144831604) has the molecular formula C30H37FN10OS and a molecular weight of 604.76 g/mol. Its IUPAC name is ethane;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;morpholine.

Molecular Properties

• Compound Name: ethane;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;morpholine
• PubChem CID: 144831604
• Molecular Formula: C30H37FN10OS
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.29
• IUPAC Name: ethane;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;morpholine
• SMILES: C1COCCN1.CC.Cn1cc(-c2cc3c(N4CCN(c5ncc(Sc6ccccc6F)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C24H22FN9S.C4H9NO.C2H6/c1-31-14-18(11-29-31)17-10-21-23(28-16-30-34(21)15-17)32-6-8-33(9-7-32)24-26-12-19(13-27-24)35-22-5-3-2-4-20(22)25;1-3-6-4-2-5-1;1-2/h2-5,10-16H,6-9H2,1H3;5H,1-4H2;1-2H3
• InChIKey: LFMOLMFLEDSVAG-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 101.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;morpholine?

The IUPAC name of ethane;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;morpholine (CID 144831604) is ethane;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;morpholine.

What is the SMILES notation for ethane;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;morpholine?

The canonical SMILES for ethane;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;morpholine is C1COCCN1.CC.Cn1cc(-c2cc3c(N4CCN(c5ncc(Sc6ccccc6F)cn5)CC4)ncnn3c2)cn1.

What is the InChIKey of ethane;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;morpholine?

The InChIKey is LFMOLMFLEDSVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN9S.C4H9NO.C2H6/c1-31-14-18(11-29-31)17-10-21-23(28-16-30-34(21)15-17)32-6-8-33(9-7-32)24-26-12-19(13-27-24)35-22-5-3-2-4-20(22)25;1-3-6-4-2-5-1;1-2/h2-5,10-16H,6-9H2,1H3;5H,1-4H2;1-2H3.

What are the key properties of ethane;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;morpholine?

ethane;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;morpholine has a molecular weight of 604.76 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;morpholine is sourced from PubChem (CID 144831604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).