[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C26H26FN5O3S — CID 118676843

IUPAC[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)N3CCN(CCO)CC3)ccc12
InChIInChI=1S/C26H26FN5O3S/c1-36(35)24-17-32(26-28-15-19(16-29-26)20-4-2-3-5-22(20)27)23-14-18(6-7-21(23)24)25(34)31-10-8-30(9-11-31)12-13-33/h2-7,14-17,33H,8-13H2,1H3
InChIKeyZPMSSPMCTBTUEX-UHFFFAOYSA-N
MW507.59 g/mol
LogP2.71
Rot. Bonds6

About [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 118676843) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID118676843
Molecular FormulaC26H26FN5O3S
Molecular Weight507.59 g/mol
Exact Mass507.17
IUPAC Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)N3CCN(CCO)CC3)ccc12
InChIInChI=1S/C26H26FN5O3S/c1-36(35)24-17-32(26-28-15-19(16-29-26)20-4-2-3-5-22(20)27)23-14-18(6-7-21(23)24)25(34)31-10-8-30(9-11-31)12-13-33/h2-7,14-17,33H,8-13H2,1H3
InChIKeyZPMSSPMCTBTUEX-UHFFFAOYSA-N
XLogP2.71
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118676917
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-thiomorpholin-4-ylmethanone
CID 118676837
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 118666022
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 118666435
3,8-diazabicyclo[3.2.1]octan-8-yl-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone
CID 118671915
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylindol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 118671727
[1-[5-(2,6-difluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone
CID 118666196
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(8-oxa-1-azabicyclo[3.2.1]octan-5-yl)methanone
CID 118676849
[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
CID 118666238
[(3R)-1-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indole-6-carbonyl]pyrrolidin-3-yl]carbamic acid
CID 118676894
6-[2-[3-methylsulfinyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]pyridine-2-carbonitrile
CID 118671997
[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone
CID 118666107

Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 118676843) is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)N3CCN(CCO)CC3)ccc12.
What is the InChIKey of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is ZPMSSPMCTBTUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S/c1-36(35)24-17-32(26-28-15-19(16-29-26)20-4-2-3-5-22(20)27)23-14-18(6-7-21(23)24)25(34)31-10-8-30(9-11-31)12-13-33/h2-7,14-17,33H,8-13H2,1H3.
What are the key properties of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 507.59 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118676843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).