(6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene

C27H21F2N5O2S — CID 142341496

IUPAC(6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene
SMILESCC12C3C[C@]1(c1ccnc(-c4ccc(CS(C)(=O)=O)nc4)n1)c1nnc(-c4c(F)cccc4F)cc1C32
InChIInChI=1S/C27H21F2N5O2S/c1-26-17-11-27(26,21-8-9-30-25(32-21)14-6-7-15(31-12-14)13-37(2,35)36)24-16(23(17)26)10-20(33-34-24)22-18(28)4-3-5-19(22)29/h3-10,12,17,23H,11,13H2,1-2H3/t17?,23?,26?,27-/m0/s1
InChIKeyMYVGTBIDDKVMJD-XYZSYTDXSA-N
MW517.56 g/mol
LogP4.24
Rot. Bonds5

About (6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene

(6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene (PubChem CID 142341496) has the molecular formula C27H21F2N5O2S and a molecular weight of 517.56 g/mol. Its IUPAC name is (6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene.

Molecular Properties

Compound Name(6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene
PubChem CID142341496
Molecular FormulaC27H21F2N5O2S
Molecular Weight517.56 g/mol
Exact Mass517.14
IUPAC Name(6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene
SMILESCC12C3C[C@]1(c1ccnc(-c4ccc(CS(C)(=O)=O)nc4)n1)c1nnc(-c4c(F)cccc4F)cc1C32
InChIInChI=1S/C27H21F2N5O2S/c1-26-17-11-27(26,21-8-9-30-25(32-21)14-6-7-15(31-12-14)13-37(2,35)36)24-16(23(17)26)10-20(33-34-24)22-18(28)4-3-5-19(22)29/h3-10,12,17,23H,11,13H2,1-2H3/t17?,23?,26?,27-/m0/s1
InChIKeyMYVGTBIDDKVMJD-XYZSYTDXSA-N
XLogP4.24
TPSA98.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene with MolForge

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Related Compounds

(1S,8R)-5-(2,6-difluorophenyl)-1-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 139439952
[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-2-pyridinyl]methanol
CID 135296101
5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyridine-2-carboxamide
CID 135296089
N-[5-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]methanesulfonamide
CID 142341291
2-[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]acetamide
CID 139432445
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[2-(2-methylsulfonylethyl)pyrimidin-5-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 139432512
3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide
CID 139432559
(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135297422
(2S)-1-[[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 142341356
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135288586
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 139432141
N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 139432496

Frequently Asked Questions

What is the IUPAC name of (6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene?
The IUPAC name of (6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene (CID 142341496) is (6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene.
What is the SMILES notation for (6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene?
The canonical SMILES for (6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene is CC12C3C[C@]1(c1ccnc(-c4ccc(CS(C)(=O)=O)nc4)n1)c1nnc(-c4c(F)cccc4F)cc1C32.
What is the InChIKey of (6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene?
The InChIKey is MYVGTBIDDKVMJD-XYZSYTDXSA-N. The full InChI is InChI=1S/C27H21F2N5O2S/c1-26-17-11-27(26,21-8-9-30-25(32-21)14-6-7-15(31-12-14)13-37(2,35)36)24-16(23(17)26)10-20(33-34-24)22-18(28)4-3-5-19(22)29/h3-10,12,17,23H,11,13H2,1-2H3/t17?,23?,26?,27-/m0/s1.
What are the key properties of (6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene?
(6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene has a molecular weight of 517.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-(2,6-difluorophenyl)-3-methyl-6-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-8,9-diazatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene is sourced from PubChem (CID 142341496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).