5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine

C30H21F2N5O2S — CID 67042210

IUPAC5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine
SMILESCc1cc(-c2cnc(N)nc2)ncc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H21F2N5O2S/c1-18-12-26(21-15-35-30(33)36-16-21)34-17-23(18)19-10-11-27-20(13-19)14-28(29-24(31)8-5-9-25(29)32)37(27)40(38,39)22-6-3-2-4-7-22/h2-17H,1H3,(H2,33,35,36)
InChIKeyVGMLGOQELVSNRW-UHFFFAOYSA-N
MW553.59 g/mol
LogP6.23
Rot. Bonds5

About 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine

5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine (PubChem CID 67042210) has the molecular formula C30H21F2N5O2S and a molecular weight of 553.59 g/mol. Its IUPAC name is 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine
PubChem CID67042210
Molecular FormulaC30H21F2N5O2S
Molecular Weight553.59 g/mol
Exact Mass553.14
IUPAC Name5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine
SMILESCc1cc(-c2cnc(N)nc2)ncc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H21F2N5O2S/c1-18-12-26(21-15-35-30(33)36-16-21)34-17-23(18)19-10-11-27-20(13-19)14-28(29-24(31)8-5-9-25(29)32)37(27)40(38,39)22-6-3-2-4-7-22/h2-17H,1H3,(H2,33,35,36)
InChIKeyVGMLGOQELVSNRW-UHFFFAOYSA-N
XLogP6.23
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine (CID 67042210) is 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine is Cc1cc(-c2cnc(N)nc2)ncc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is VGMLGOQELVSNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F2N5O2S/c1-18-12-26(21-15-35-30(33)36-16-21)34-17-23(18)19-10-11-27-20(13-19)14-28(29-24(31)8-5-9-25(29)32)37(27)40(38,39)22-6-3-2-4-7-22/h2-17H,1H3,(H2,33,35,36).
What are the key properties of 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine?
5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 553.59 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-4-methyl-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 67042210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).