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

C22H21F5N6O2S — CID 145421208

IUPAC2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride
SMILESNc1c(N(N)Cc2ccccc2S(=O)(=O)F)nc(C(F)(F)c2ccccc2)nc1N1CCC(F)(F)C1
InChIInChI=1S/C22H21F5N6O2S/c23-21(24)10-11-32(13-21)18-17(28)19(31-20(30-18)22(25,26)15-7-2-1-3-8-15)33(29)12-14-6-4-5-9-16(14)36(27,34)35/h1-9H,10-13,28-29H2
InChIKeyBUJPZRKVTRHUAI-UHFFFAOYSA-N
MW528.51 g/mol
LogP3.58
Rot. Bonds7

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

2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride (PubChem CID 145421208) has the molecular formula C22H21F5N6O2S and a molecular weight of 528.51 g/mol. Its IUPAC name is 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride
PubChem CID145421208
Molecular FormulaC22H21F5N6O2S
Molecular Weight528.51 g/mol
Exact Mass528.14
IUPAC Name2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride
SMILESNc1c(N(N)Cc2ccccc2S(=O)(=O)F)nc(C(F)(F)c2ccccc2)nc1N1CCC(F)(F)C1
InChIInChI=1S/C22H21F5N6O2S/c23-21(24)10-11-32(13-21)18-17(28)19(31-20(30-18)22(25,26)15-7-2-1-3-8-15)33(29)12-14-6-4-5-9-16(14)36(27,34)35/h1-9H,10-13,28-29H2
InChIKeyBUJPZRKVTRHUAI-UHFFFAOYSA-N
XLogP3.58
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 53.58
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-[difluoro(phenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride?
The IUPAC name of 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride (CID 145421208) is 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride.
What is the SMILES notation for 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride?
The canonical SMILES for 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride is Nc1c(N(N)Cc2ccccc2S(=O)(=O)F)nc(C(F)(F)c2ccccc2)nc1N1CCC(F)(F)C1.
What is the InChIKey of 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride?
The InChIKey is BUJPZRKVTRHUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N6O2S/c23-21(24)10-11-32(13-21)18-17(28)19(31-20(30-18)22(25,26)15-7-2-1-3-8-15)33(29)12-14-6-4-5-9-16(14)36(27,34)35/h1-9H,10-13,28-29H2.
What are the key properties of 2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride?
2-[[amino-[5-amino-2-[difluoro(phenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride has a molecular weight of 528.51 g/mol, XLogP of 3.58, 7 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-[difluoro(phenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride is sourced from PubChem (CID 145421208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).