2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol

C22H32F2N4O2S — CID 11282450

IUPAC2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol
SMILESCC1(C)CC(Nc2nccc(-c3ccc(C(O)C(F)(F)C(C)(C)O)s3)n2)CC(C)(C)N1
InChIInChI=1S/C22H32F2N4O2S/c1-19(2)11-13(12-20(3,4)28-19)26-18-25-10-9-14(27-18)15-7-8-16(31-15)17(29)22(23,24)21(5,6)30/h7-10,13,17,28-30H,11-12H2,1-6H3,(H,25,26,27)
InChIKeyRNMDLJLXTPAGPJ-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.37
Rot. Bonds6

About 2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol

2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol (PubChem CID 11282450) has the molecular formula C22H32F2N4O2S and a molecular weight of 454.59 g/mol. Its IUPAC name is 2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol.

Molecular Properties

Compound Name2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol
PubChem CID11282450
Molecular FormulaC22H32F2N4O2S
Molecular Weight454.59 g/mol
Exact Mass454.22
IUPAC Name2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol
SMILESCC1(C)CC(Nc2nccc(-c3ccc(C(O)C(F)(F)C(C)(C)O)s3)n2)CC(C)(C)N1
InChIInChI=1S/C22H32F2N4O2S/c1-19(2)11-13(12-20(3,4)28-19)26-18-25-10-9-14(27-18)15-7-8-16(31-15)17(29)22(23,24)21(5,6)30/h7-10,13,17,28-30H,11-12H2,1-6H3,(H,25,26,27)
InChIKeyRNMDLJLXTPAGPJ-UHFFFAOYSA-N
XLogP4.37
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol?
The IUPAC name of 2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol (CID 11282450) is 2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol.
What is the SMILES notation for 2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol?
The canonical SMILES for 2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol is CC1(C)CC(Nc2nccc(-c3ccc(C(O)C(F)(F)C(C)(C)O)s3)n2)CC(C)(C)N1.
What is the InChIKey of 2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol?
The InChIKey is RNMDLJLXTPAGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N4O2S/c1-19(2)11-13(12-20(3,4)28-19)26-18-25-10-9-14(27-18)15-7-8-16(31-15)17(29)22(23,24)21(5,6)30/h7-10,13,17,28-30H,11-12H2,1-6H3,(H,25,26,27).
What are the key properties of 2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol?
2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol has a molecular weight of 454.59 g/mol, XLogP of 4.37, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-methyl-1-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]butane-1,3-diol is sourced from PubChem (CID 11282450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).