5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine

C40H33F5N10O2S — CID 159505074

IUPAC5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
SMILESCC(C)S(=O)(=O)c1nc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.CNc1ncc(-c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)cn1
InChIInChI=1S/C21H17FN6.C19H16F4N4O2S/c1-24-21-27-11-14(12-28-21)17-5-3-2-4-16(17)13-6-7-18(19(22)8-13)15-9-25-20(23)26-10-15;1-10(2)30(28,29)17-14(5-6-16(27-17)19(21,22)23)11-3-4-13(15(20)7-11)12-8-25-18(24)26-9-12/h2-12H,1H3,(H2,23,25,26)(H,24,27,28);3-10H,1-2H3,(H2,24,25,26)
InChIKeyLZWOCWXLZSMVQA-UHFFFAOYSA-N
MW812.83 g/mol
LogP8.16
Rot. Bonds8

About 5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine

5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine (PubChem CID 159505074) has the molecular formula C40H33F5N10O2S and a molecular weight of 812.83 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
PubChem CID159505074
Molecular FormulaC40H33F5N10O2S
Molecular Weight812.83 g/mol
Exact Mass812.24
IUPAC Name5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
SMILESCC(C)S(=O)(=O)c1nc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.CNc1ncc(-c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)cn1
InChIInChI=1S/C21H17FN6.C19H16F4N4O2S/c1-24-21-27-11-14(12-28-21)17-5-3-2-4-16(17)13-6-7-18(19(22)8-13)15-9-25-20(23)26-10-15;1-10(2)30(28,29)17-14(5-6-16(27-17)19(21,22)23)11-3-4-13(15(20)7-11)12-8-25-18(24)26-9-12/h2-12H,1H3,(H2,23,25,26)(H,24,27,28);3-10H,1-2H3,(H2,24,25,26)
InChIKeyLZWOCWXLZSMVQA-UHFFFAOYSA-N
XLogP8.16
TPSA188.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.83
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine with MolForge

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Related Compounds

5-(2-Fluoro-4-{2-[(1-methylethyl)sulfonyl]pyridin-3-yl}phenyl)pyrimidin-2-amine
CID 90312419
5-[4-(2-Cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
CID 90313220
5-[4-(2-Butan-2-ylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
CID 90313358
5-[4-(2-Cyclopropylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
CID 90313378
5-[4-(2-Cyclobutylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
CID 90313384
5-[4-[2-(1,1-Dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine
CID 90313443
5-[4-(2-Tert-butylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
CID 90313447
5-[2-Fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine
CID 90313572
5-[2-Fluoro-4-[2-(pyrimidin-2-ylsulfonylmethyl)phenyl]phenyl]pyrazin-2-amine
CID 90314206
5-[4-(2-Cyclohexylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
CID 90314661
5-(4-{2-[(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)sulfonyl]-6-(trifluoromethyl)pyridin-3-yl}-2-fluorophenyl)pyrimidin-2-amine
CID 90329765
5-{2-Fluoro-4-[2-(tetrahydro-2H-pyran-4-ylsulfonyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}pyrimidin-2-amine
CID 90329820

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine (CID 159505074) is 5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine is CC(C)S(=O)(=O)c1nc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.CNc1ncc(-c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)cn1.
What is the InChIKey of 5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
The InChIKey is LZWOCWXLZSMVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6.C19H16F4N4O2S/c1-24-21-27-11-14(12-28-21)17-5-3-2-4-16(17)13-6-7-18(19(22)8-13)15-9-25-20(23)26-10-15;1-10(2)30(28,29)17-14(5-6-16(27-17)19(21,22)23)11-3-4-13(15(20)7-11)12-8-25-18(24)26-9-12/h2-12H,1H3,(H2,23,25,26)(H,24,27,28);3-10H,1-2H3,(H2,24,25,26).
What are the key properties of 5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine?
5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine has a molecular weight of 812.83 g/mol, XLogP of 8.16, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 159505074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).