4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine

C21H21FN4O2S — CID 110253120

IUPAC4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(F)cc2)c(C2CCCN2S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C21H21FN4O2S/c22-17-10-8-16(9-11-17)18-13-24-21(23)25-20(18)19-7-4-12-26(19)29(27,28)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,13,19H,4,7,12,14H2,(H2,23,24,25)
InChIKeyRXBNVDIUPFEBPA-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.53
Rot. Bonds5

About 4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine

4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine (PubChem CID 110253120) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine
PubChem CID110253120
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(F)cc2)c(C2CCCN2S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C21H21FN4O2S/c22-17-10-8-16(9-11-17)18-13-24-21(23)25-20(18)19-7-4-12-26(19)29(27,28)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,13,19H,4,7,12,14H2,(H2,23,24,25)
InChIKeyRXBNVDIUPFEBPA-UHFFFAOYSA-N
XLogP3.53
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 110253077
5-(4-fluorophenyl)-4-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]pyrimidin-2-amine
CID 95837184
5-(3-fluorophenyl)-4-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-2-amine
CID 110253068
[(2R)-2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95836728
[2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 110253139
2-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine
CID 110871726
[(2R)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95836745
[(2R)-2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95836927
5-(4-methoxyphenyl)-4-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyrimidin-2-amine
CID 95814992
2-[2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-N,N-diethylacetamide
CID 110253051
2-(1-benzylsulfonylpyrrolidin-2-yl)pyrazine
CID 110096230
2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 110253109

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine (CID 110253120) is 4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine is Nc1ncc(-c2ccc(F)cc2)c(C2CCCN2S(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of 4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine?
The InChIKey is RXBNVDIUPFEBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-17-10-8-16(9-11-17)18-13-24-21(23)25-20(18)19-7-4-12-26(19)29(27,28)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,13,19H,4,7,12,14H2,(H2,23,24,25).
What are the key properties of 4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine?
4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine has a molecular weight of 412.49 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine is sourced from PubChem (CID 110253120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).