2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C28H36F3N7O3S — CID 138597165

IUPAC2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)CC(C)C)n2)c2c(c1C1CCNCC1)C[C@@H](C)O2
InChIInChI=1S/C28H36F3N7O3S/c1-15(2)14-42(39,40)26-22(13-38(5)37-26)34-25-20(28(29,30)31)12-33-27(36-25)35-21-10-16(3)23(18-6-8-32-9-7-18)19-11-17(4)41-24(19)21/h10,12-13,15,17-18,32H,6-9,11,14H2,1-5H3,(H2,33,34,35,36)/t17-/m1/s1
InChIKeyNQCUUTLITSSREZ-QGZVFWFLSA-N
MW607.70 g/mol
LogP5.24
Rot. Bonds8

About 2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-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-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 138597165) has the molecular formula C28H36F3N7O3S and a molecular weight of 607.70 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-(2-methylpropylsulfonyl)pyrazol-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-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID138597165
Molecular FormulaC28H36F3N7O3S
Molecular Weight607.70 g/mol
Exact Mass607.26
IUPAC Name2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)CC(C)C)n2)c2c(c1C1CCNCC1)C[C@@H](C)O2
InChIInChI=1S/C28H36F3N7O3S/c1-15(2)14-42(39,40)26-22(13-38(5)37-26)34-25-20(28(29,30)31)12-33-27(36-25)35-21-10-16(3)23(18-6-8-32-9-7-18)19-11-17(4)41-24(19)21/h10,12-13,15,17-18,32H,6-9,11,14H2,1-5H3,(H2,33,34,35,36)/t17-/m1/s1
InChIKeyNQCUUTLITSSREZ-QGZVFWFLSA-N
XLogP5.24
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 55.24
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-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 139328018
2-[4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-1-yl]ethanol
CID 139327996
5-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 138583796
tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-7-[[5-chloro-4-[[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;5-chloro-4-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;2,5-dichloro-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidin-4-amine;methane;methanethiol
CID 158557167
5-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-methylpyrrolidin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 138583798
5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 75204161
(2S)-1-[4-[(2R)-7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidin-1-yl]propan-2-ol
CID 75203915
2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine
CID 150807684
2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 121349220
5-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 118550100
5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 127034224
5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 118549988

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-(2-methylpropylsulfonyl)pyrazol-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-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 138597165) is 2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-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-(2-methylpropylsulfonyl)pyrazol-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-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)CC(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-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is NQCUUTLITSSREZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H36F3N7O3S/c1-15(2)14-42(39,40)26-22(13-38(5)37-26)34-25-20(28(29,30)31)12-33-27(36-25)35-21-10-16(3)23(18-6-8-32-9-7-18)19-11-17(4)41-24(19)21/h10,12-13,15,17-18,32H,6-9,11,14H2,1-5H3,(H2,33,34,35,36)/t17-/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-(2-methylpropylsulfonyl)pyrazol-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-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 607.70 g/mol, XLogP of 5.24, 8 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-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 138597165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).