2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C27H33F4N7O3S — CID 138583808

IUPAC2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(C3CCN(C)CC3)c3c2O[C@H](C)C3)ncc1C(F)(F)F
InChIInChI=1S/C27H33F4N7O3S/c1-14(2)42(39,40)25-21(13-38(5)36-25)33-24-18(27(29,30)31)12-32-26(35-24)34-20-11-19(28)22(16-6-8-37(4)9-7-16)17-10-15(3)41-23(17)20/h11-16H,6-10H2,1-5H3,(H2,32,33,34,35)/t15-/m1/s1
InChIKeyIKOLTMOODBJIJG-OAHLLOKOSA-N
MW611.67 g/mol
LogP5.17
Rot. Bonds7

About 2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 138583808) has the molecular formula C27H33F4N7O3S and a molecular weight of 611.67 g/mol. Its IUPAC name is 2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID138583808
Molecular FormulaC27H33F4N7O3S
Molecular Weight611.67 g/mol
Exact Mass611.23
IUPAC Name2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(C3CCN(C)CC3)c3c2O[C@H](C)C3)ncc1C(F)(F)F
InChIInChI=1S/C27H33F4N7O3S/c1-14(2)42(39,40)25-21(13-38(5)36-25)33-24-18(27(29,30)31)12-32-26(35-24)34-20-11-19(28)22(16-6-8-37(4)9-7-16)17-10-15(3)41-23(17)20/h11-16H,6-10H2,1-5H3,(H2,32,33,34,35)/t15-/m1/s1
InChIKeyIKOLTMOODBJIJG-OAHLLOKOSA-N
XLogP5.17
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 138583808) is 2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(C3CCN(C)CC3)c3c2O[C@H](C)C3)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is IKOLTMOODBJIJG-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H33F4N7O3S/c1-14(2)42(39,40)25-21(13-38(5)36-25)33-24-18(27(29,30)31)12-32-26(35-24)34-20-11-19(28)22(16-6-8-37(4)9-7-16)17-10-15(3)41-23(17)20/h11-16H,6-10H2,1-5H3,(H2,32,33,34,35)/t15-/m1/s1.
What are the key properties of 2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 611.67 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 138583808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).