2-N-[(2R)-2,5-dimethyl-4-piperidin-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 138583824

IUPAC2-N-[(2R)-2,5-dimethyl-4-piperidin-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
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCNCC1)C[C@@H](C)O2
InChIInChI=1S/C27H34F3N7O3S/c1-14(2)41(38,39)25-21(13-37(5)36-25)33-24-19(27(28,29)30)12-32-26(35-24)34-20-10-15(3)22(17-6-8-31-9-7-17)18-11-16(4)40-23(18)20/h10,12-14,16-17,31H,6-9,11H2,1-5H3,(H2,32,33,34,35)/t16-/m1/s1
InChIKeyZYWMHOOWZOBOCQ-MRXNPFEDSA-N
MW593.68 g/mol
LogP5.00
Rot. Bonds7

About 2-N-[(2R)-2,5-dimethyl-4-piperidin-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)-2,5-dimethyl-4-piperidin-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 138583824) has the molecular formula C27H34F3N7O3S and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-N-[(2R)-2,5-dimethyl-4-piperidin-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)-2,5-dimethyl-4-piperidin-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 CID138583824
Molecular FormulaC27H34F3N7O3S
Molecular Weight593.68 g/mol
Exact Mass593.24
IUPAC Name2-N-[(2R)-2,5-dimethyl-4-piperidin-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
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCNCC1)C[C@@H](C)O2
InChIInChI=1S/C27H34F3N7O3S/c1-14(2)41(38,39)25-21(13-37(5)36-25)33-24-19(27(28,29)30)12-32-26(35-24)34-20-10-15(3)22(17-6-8-31-9-7-17)18-11-16(4)40-23(18)20/h10,12-14,16-17,31H,6-9,11H2,1-5H3,(H2,32,33,34,35)/t16-/m1/s1
InChIKeyZYWMHOOWZOBOCQ-MRXNPFEDSA-N
XLogP5.00
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-N-[(2R)-2,5-dimethyl-4-piperidin-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)-2,5-dimethyl-4-piperidin-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)-2,5-dimethyl-4-piperidin-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 138583824) is 2-N-[(2R)-2,5-dimethyl-4-piperidin-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)-2,5-dimethyl-4-piperidin-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)-2,5-dimethyl-4-piperidin-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 Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCNCC1)C[C@@H](C)O2.
What is the InChIKey of 2-N-[(2R)-2,5-dimethyl-4-piperidin-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 ZYWMHOOWZOBOCQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H34F3N7O3S/c1-14(2)41(38,39)25-21(13-37(5)36-25)33-24-19(27(28,29)30)12-32-26(35-24)34-20-10-15(3)22(17-6-8-31-9-7-17)18-11-16(4)40-23(18)20/h10,12-14,16-17,31H,6-9,11H2,1-5H3,(H2,32,33,34,35)/t16-/m1/s1.
What are the key properties of 2-N-[(2R)-2,5-dimethyl-4-piperidin-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)-2,5-dimethyl-4-piperidin-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 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2R)-2,5-dimethyl-4-piperidin-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 138583824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).