[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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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).