[2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride

C20H27F3N6O2S — CID 145421188

IUPAC[2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride
SMILESCC(C)(C)c1nc(N(N)Cc2ccccc2CS(=O)(=O)F)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C20H27F3N6O2S/c1-19(2,3)18-26-16(28-9-8-20(21,22)12-28)15(24)17(27-18)29(25)10-13-6-4-5-7-14(13)11-32(23,30)31/h4-7H,8-12,24-25H2,1-3H3
InChIKeyJVCFQIYGILVNEV-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.88
Rot. Bonds6

About [2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride

[2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride (PubChem CID 145421188) has the molecular formula C20H27F3N6O2S and a molecular weight of 472.54 g/mol. Its IUPAC name is [2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride
PubChem CID145421188
Molecular FormulaC20H27F3N6O2S
Molecular Weight472.54 g/mol
Exact Mass472.19
IUPAC Name[2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride
SMILESCC(C)(C)c1nc(N(N)Cc2ccccc2CS(=O)(=O)F)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C20H27F3N6O2S/c1-19(2,3)18-26-16(28-9-8-20(21,22)12-28)15(24)17(27-18)29(25)10-13-6-4-5-7-14(13)11-32(23,30)31/h4-7H,8-12,24-25H2,1-3H3
InChIKeyJVCFQIYGILVNEV-UHFFFAOYSA-N
XLogP2.88
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine
CID 144802519
4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine
CID 144802580
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine
CID 167262933
1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol
CID 144802567
2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71556694
1-[5-amino-6-[amino-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine
CID 145421129
4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine
CID 144802563
2-[3-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)-9λ3-ioda-2,4,7,8-tetrazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-8-yl]-1-(2-chlorophenyl)ethanone
CID 162564369
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine
CID 71576491
[4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyloxetan-3-yl)amino]pyrimidin-5-yl]-methylazanium
CID 163434925
[2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate
CID 138605928
5-tert-butyl-3-[(2-chloro-3-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558827

Frequently Asked Questions

What is the IUPAC name of [2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride?
The IUPAC name of [2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride (CID 145421188) is [2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride.
What is the SMILES notation for [2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride?
The canonical SMILES for [2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride is CC(C)(C)c1nc(N(N)Cc2ccccc2CS(=O)(=O)F)c(N)c(N2CCC(F)(F)C2)n1.
What is the InChIKey of [2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride?
The InChIKey is JVCFQIYGILVNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6O2S/c1-19(2,3)18-26-16(28-9-8-20(21,22)12-28)15(24)17(27-18)29(25)10-13-6-4-5-7-14(13)11-32(23,30)31/h4-7H,8-12,24-25H2,1-3H3.
What are the key properties of [2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride?
[2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride has a molecular weight of 472.54 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride is sourced from PubChem (CID 145421188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).