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

C19H25F3N6O2S — CID 145421176

IUPAC2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride
SMILESCC(C)(C)c1nc(N(N)Cc2ccccc2S(=O)(=O)F)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C19H25F3N6O2S/c1-18(2,3)17-25-15(27-9-8-19(20,21)11-27)14(23)16(26-17)28(24)10-12-6-4-5-7-13(12)31(22,29)30/h4-7H,8-11,23-24H2,1-3H3
InChIKeyNNJKHRKBFMXSNJ-UHFFFAOYSA-N
MW458.51 g/mol
LogP2.74
Rot. Bonds5

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

2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride (PubChem CID 145421176) has the molecular formula C19H25F3N6O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride
PubChem CID145421176
Molecular FormulaC19H25F3N6O2S
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC Name2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride
SMILESCC(C)(C)c1nc(N(N)Cc2ccccc2S(=O)(=O)F)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C19H25F3N6O2S/c1-18(2,3)17-25-15(27-9-8-19(20,21)11-27)14(23)16(26-17)28(24)10-12-6-4-5-7-13(12)31(22,29)30/h4-7H,8-11,23-24H2,1-3H3
InChIKeyNNJKHRKBFMXSNJ-UHFFFAOYSA-N
XLogP2.74
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.74
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

US10457685, Example 7
CID 138591698
N-(4,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 71807329
2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine
CID 123687754
6-(3,3-difluoropyrrolidin-1-yl)-5-N-methyl-4-N-[(2-methylsulfonylphenyl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
CID 124021789
6-(3,3-difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-4,5-diamine
CID 137380994
2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-N-methyl-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine
CID 137381066
2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfinylphenyl)methyl]pyrimidine-2,4,5-triamine
CID 137381067
2-[[5-Tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]benzenesulfonyl fluoride
CID 138591457
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(2-methylsulfonylphenyl)methyl]pyrimidin-4-amine
CID 144695856
CID 144802582
CID 144802582
2-[[Amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride
CID 145421158
2-[[Amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol
CID 145421160

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]benzenesulfonyl fluoride?
The IUPAC name of 2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride (CID 145421176) is 2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl 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]benzenesulfonyl fluoride?
The canonical SMILES for 2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride is CC(C)(C)c1nc(N(N)Cc2ccccc2S(=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]benzenesulfonyl fluoride?
The InChIKey is NNJKHRKBFMXSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O2S/c1-18(2,3)17-25-15(27-9-8-19(20,21)11-27)14(23)16(26-17)28(24)10-12-6-4-5-7-13(12)31(22,29)30/h4-7H,8-11,23-24H2,1-3H3.
What are the key properties of 2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride?
2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride has a molecular weight of 458.51 g/mol, XLogP of 2.74, 5 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]benzenesulfonyl fluoride is sourced from PubChem (CID 145421176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).