2-N-[(2R)-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

C27H34F3N7O3S — CID 138583848

IUPAC2-N-[(2R)-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(Nc2ccc(C3CCN(C)CC3)c3c2O[C@H](C)C3)ncc1C(F)(F)F
InChIInChI=1S/C27H34F3N7O3S/c1-15(2)41(38,39)25-22(14-37(5)35-25)32-24-20(27(28,29)30)13-31-26(34-24)33-21-7-6-18(17-8-10-36(4)11-9-17)19-12-16(3)40-23(19)21/h6-7,13-17H,8-12H2,1-5H3,(H2,31,32,33,34)/t16-/m1/s1
InChIKeyLKZBBWOOFLOJDX-MRXNPFEDSA-N
MW593.68 g/mol
LogP5.03
Rot. Bonds7

About 2-N-[(2R)-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)-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 138583848) has the molecular formula C27H34F3N7O3S and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-N-[(2R)-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)-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 CID138583848
Molecular FormulaC27H34F3N7O3S
Molecular Weight593.68 g/mol
Exact Mass593.24
IUPAC Name2-N-[(2R)-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(Nc2ccc(C3CCN(C)CC3)c3c2O[C@H](C)C3)ncc1C(F)(F)F
InChIInChI=1S/C27H34F3N7O3S/c1-15(2)41(38,39)25-22(14-37(5)35-25)32-24-20(27(28,29)30)13-31-26(34-24)33-21-7-6-18(17-8-10-36(4)11-9-17)19-12-16(3)40-23(19)21/h6-7,13-17H,8-12H2,1-5H3,(H2,31,32,33,34)/t16-/m1/s1
InChIKeyLKZBBWOOFLOJDX-MRXNPFEDSA-N
XLogP5.03
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-N-[(2R)-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)-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)-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 138583848) is 2-N-[(2R)-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)-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)-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(Nc2ccc(C3CCN(C)CC3)c3c2O[C@H](C)C3)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[(2R)-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 LKZBBWOOFLOJDX-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H34F3N7O3S/c1-15(2)41(38,39)25-22(14-37(5)35-25)32-24-20(27(28,29)30)13-31-26(34-24)33-21-7-6-18(17-8-10-36(4)11-9-17)19-12-16(3)40-23(19)21/h6-7,13-17H,8-12H2,1-5H3,(H2,31,32,33,34)/t16-/m1/s1.
What are the key properties of 2-N-[(2R)-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)-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 593.68 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2R)-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 138583848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).