1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole

C16H18N4O3S — CID 90825088

IUPAC1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole
SMILESCS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CNC2)ncn1
InChIInChI=1S/C16H18N4O3S/c1-24(21,22)13-2-3-14-11(6-13)4-5-20(14)15-7-16(19-10-18-15)23-12-8-17-9-12/h2-3,6-7,10,12,17H,4-5,8-9H2,1H3
InChIKeyMGVKCMGTEZTWIY-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.92
Rot. Bonds4

About 1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole

1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole (PubChem CID 90825088) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole
PubChem CID90825088
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole
SMILESCS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CNC2)ncn1
InChIInChI=1S/C16H18N4O3S/c1-24(21,22)13-2-3-14-11(6-13)4-5-20(14)15-7-16(19-10-18-15)23-12-8-17-9-12/h2-3,6-7,10,12,17H,4-5,8-9H2,1H3
InChIKeyMGVKCMGTEZTWIY-UHFFFAOYSA-N
XLogP0.92
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

O-methyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate
CID 123564398
tert-butyl 3-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate
CID 58116590
2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 68671305
(4-fluorophenyl) 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68563078
cyclopentylmethyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68563988
5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole
CID 53326992
benzyl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68562874
benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 131729852
ethyl (E)-3-[2-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]pyrimidin-5-yl]prop-2-enoate
CID 53327033
propan-2-yl 4-[6-[5-(methylsulfamoyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 68561417
propan-2-yl 4-[6-[5-(2-hydroxyethylsulfonyl)-2,3-dihydroindol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59566490
tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]methylamino]piperidine-1-carboxylate
CID 66894255

Frequently Asked Questions

What is the IUPAC name of 1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole?
The IUPAC name of 1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole (CID 90825088) is 1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole.
What is the SMILES notation for 1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole?
The canonical SMILES for 1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole is CS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CNC2)ncn1.
What is the InChIKey of 1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole?
The InChIKey is MGVKCMGTEZTWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-24(21,22)13-2-3-14-11(6-13)4-5-20(14)15-7-16(19-10-18-15)23-12-8-17-9-12/h2-3,6-7,10,12,17H,4-5,8-9H2,1H3.
What are the key properties of 1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole?
1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole has a molecular weight of 346.41 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(azetidin-3-yloxy)pyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole is sourced from PubChem (CID 90825088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).