[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C26H26FN5O2S — CID 118676917

IUPAC[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc3c(S(C)=O)cn(-c4ncc(-c5ccccc5F)cn4)c3c2)CC1
InChIInChI=1S/C26H26FN5O2S/c1-30-10-5-11-31(13-12-30)25(33)18-8-9-21-23(14-18)32(17-24(21)35(2)34)26-28-15-19(16-29-26)20-6-3-4-7-22(20)27/h3-4,6-9,14-17H,5,10-13H2,1-2H3
InChIKeyXYQJTHCPVLCBPD-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.74
Rot. Bonds4

About [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 118676917) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID118676917
Molecular FormulaC26H26FN5O2S
Molecular Weight491.59 g/mol
Exact Mass491.18
IUPAC Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc3c(S(C)=O)cn(-c4ncc(-c5ccccc5F)cn4)c3c2)CC1
InChIInChI=1S/C26H26FN5O2S/c1-30-10-5-11-31(13-12-30)25(33)18-8-9-21-23(14-18)32(17-24(21)35(2)34)26-28-15-19(16-29-26)20-6-3-4-7-22(20)27/h3-4,6-9,14-17H,5,10-13H2,1-2H3
InChIKeyXYQJTHCPVLCBPD-UHFFFAOYSA-N
XLogP3.74
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 118676843
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 118666435
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylindol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 118671727
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 118666022
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-(2,6-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-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 118676917) is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2ccc3c(S(C)=O)cn(-c4ncc(-c5ccccc5F)cn4)c3c2)CC1.
What is the InChIKey of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is XYQJTHCPVLCBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2S/c1-30-10-5-11-31(13-12-30)25(33)18-8-9-21-23(14-18)32(17-24(21)35(2)34)26-28-15-19(16-29-26)20-6-3-4-7-22(20)27/h3-4,6-9,14-17H,5,10-13H2,1-2H3.
What are the key properties of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 491.59 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 118676917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).