2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride

C22H23F3N6O3S — CID 145421158

IUPAC2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride
SMILESNc1c(N(N)Cc2ccccc2S(=O)(=O)F)nc(C(F)(F)c2ccccc2)nc1N1CCC(O)C1
InChIInChI=1S/C22H23F3N6O3S/c23-22(24,15-7-2-1-3-8-15)21-28-19(30-11-10-16(32)13-30)18(26)20(29-21)31(27)12-14-6-4-5-9-17(14)35(25,33)34/h1-9,16,32H,10-13,26-27H2
InChIKeyLSZCLPUKHPXFPT-UHFFFAOYSA-N
MW508.53 g/mol
LogP2.31
Rot. Bonds7

About 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride

2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride (PubChem CID 145421158) has the molecular formula C22H23F3N6O3S and a molecular weight of 508.53 g/mol. Its IUPAC name is 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride
PubChem CID145421158
Molecular FormulaC22H23F3N6O3S
Molecular Weight508.53 g/mol
Exact Mass508.15
IUPAC Name2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride
SMILESNc1c(N(N)Cc2ccccc2S(=O)(=O)F)nc(C(F)(F)c2ccccc2)nc1N1CCC(O)C1
InChIInChI=1S/C22H23F3N6O3S/c23-22(24,15-7-2-1-3-8-15)21-28-19(30-11-10-16(32)13-30)18(26)20(29-21)31(27)12-14-6-4-5-9-17(14)35(25,33)34/h1-9,16,32H,10-13,26-27H2
InChIKeyLSZCLPUKHPXFPT-UHFFFAOYSA-N
XLogP2.31
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride?
The IUPAC name of 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride (CID 145421158) is 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride.
What is the SMILES notation for 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride?
The canonical SMILES for 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride is Nc1c(N(N)Cc2ccccc2S(=O)(=O)F)nc(C(F)(F)c2ccccc2)nc1N1CCC(O)C1.
What is the InChIKey of 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride?
The InChIKey is LSZCLPUKHPXFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3S/c23-22(24,15-7-2-1-3-8-15)21-28-19(30-11-10-16(32)13-30)18(26)20(29-21)31(27)12-14-6-4-5-9-17(14)35(25,33)34/h1-9,16,32H,10-13,26-27H2.
What are the key properties of 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride?
2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride has a molecular weight of 508.53 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride is sourced from PubChem (CID 145421158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).