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

C29H38F3N7O4S — CID 139327996

IUPAC2-[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
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(CCO)CC1)CC(C)O2
InChIInChI=1S/C29H38F3N7O4S/c1-16(2)44(41,42)27-23(15-38(5)37-27)34-26-21(29(30,31)32)14-33-28(36-26)35-22-12-17(3)24(20-13-18(4)43-25(20)22)19-6-8-39(9-7-19)10-11-40/h12,14-16,18-19,40H,6-11,13H2,1-5H3,(H2,33,34,35,36)
InChIKeyQMDKNBOISHJALI-UHFFFAOYSA-N
MW637.73 g/mol
LogP4.70
Rot. Bonds9

About 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

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 (PubChem CID 139327996) has the molecular formula C29H38F3N7O4S and a molecular weight of 637.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID139327996
Molecular FormulaC29H38F3N7O4S
Molecular Weight637.73 g/mol
Exact Mass637.27
IUPAC Name2-[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
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(CCO)CC1)CC(C)O2
InChIInChI=1S/C29H38F3N7O4S/c1-16(2)44(41,42)27-23(15-38(5)37-27)34-26-21(29(30,31)32)14-33-28(36-26)35-22-12-17(3)24(20-13-18(4)43-25(20)22)19-6-8-39(9-7-19)10-11-40/h12,14-16,18-19,40H,6-11,13H2,1-5H3,(H2,33,34,35,36)
InChIKeyQMDKNBOISHJALI-UHFFFAOYSA-N
XLogP4.70
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

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-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
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)-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
(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
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
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
2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol
CID 118549546
5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 122185895
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
4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide
CID 122185909
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(CCO)CC1)CC(C)O2.
What is the InChIKey of 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?
The InChIKey is QMDKNBOISHJALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N7O4S/c1-16(2)44(41,42)27-23(15-38(5)37-27)34-26-21(29(30,31)32)14-33-28(36-26)35-22-12-17(3)24(20-13-18(4)43-25(20)22)19-6-8-39(9-7-19)10-11-40/h12,14-16,18-19,40H,6-11,13H2,1-5H3,(H2,33,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 637.73 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139327996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).