4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride

C15H18FN5OS — CID 145135737

IUPAC4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride
SMILESCNc1cc(N2CCC(c3ccc(S(=O)F)cc3)C2)nc(N)n1
InChIInChI=1S/C15H18FN5OS/c1-18-13-8-14(20-15(17)19-13)21-7-6-11(9-21)10-2-4-12(5-3-10)23(16)22/h2-5,8,11H,6-7,9H2,1H3,(H3,17,18,19,20)
InChIKeyQGOCXLCTUSINCX-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.09
Rot. Bonds4

About 4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride

4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride (PubChem CID 145135737) has the molecular formula C15H18FN5OS and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride.

Molecular Properties

Compound Name4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride
PubChem CID145135737
Molecular FormulaC15H18FN5OS
Molecular Weight335.41 g/mol
Exact Mass335.12
IUPAC Name4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride
SMILESCNc1cc(N2CCC(c3ccc(S(=O)F)cc3)C2)nc(N)n1
InChIInChI=1S/C15H18FN5OS/c1-18-13-8-14(20-15(17)19-13)21-7-6-11(9-21)10-2-4-12(5-3-10)23(16)22/h2-5,8,11H,6-7,9H2,1H3,(H3,17,18,19,20)
InChIKeyQGOCXLCTUSINCX-UHFFFAOYSA-N
XLogP2.09
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride?
The IUPAC name of 4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride (CID 145135737) is 4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride.
What is the SMILES notation for 4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride?
The canonical SMILES for 4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride is CNc1cc(N2CCC(c3ccc(S(=O)F)cc3)C2)nc(N)n1.
What is the InChIKey of 4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride?
The InChIKey is QGOCXLCTUSINCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5OS/c1-18-13-8-14(20-15(17)19-13)21-7-6-11(9-21)10-2-4-12(5-3-10)23(16)22/h2-5,8,11H,6-7,9H2,1H3,(H3,17,18,19,20).
What are the key properties of 4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride?
4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride has a molecular weight of 335.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]benzenesulfinyl fluoride is sourced from PubChem (CID 145135737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).