7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine

C22H20BrFN6O3S — CID 56591986

IUPAC7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(c5ncc(Br)cn5)CC4)coc23)c(F)c1
InChIInChI=1S/C22H20BrFN6O3S/c1-34(31,32)15-2-3-18(17(24)8-15)29-21-20-19(27-12-28-21)16(11-33-20)13-4-6-30(7-5-13)22-25-9-14(23)10-26-22/h2-3,8-13H,4-7H2,1H3,(H,27,28,29)
InChIKeyYQESOKOLGSDCPN-UHFFFAOYSA-N
MW547.41 g/mol
LogP4.45
Rot. Bonds5

About 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine

7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine (PubChem CID 56591986) has the molecular formula C22H20BrFN6O3S and a molecular weight of 547.41 g/mol. Its IUPAC name is 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine
PubChem CID56591986
Molecular FormulaC22H20BrFN6O3S
Molecular Weight547.41 g/mol
Exact Mass546.05
IUPAC Name7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(c5ncc(Br)cn5)CC4)coc23)c(F)c1
InChIInChI=1S/C22H20BrFN6O3S/c1-34(31,32)15-2-3-18(17(24)8-15)29-21-20-19(27-12-28-21)16(11-33-20)13-4-6-30(7-5-13)22-25-9-14(23)10-26-22/h2-3,8-13H,4-7H2,1H3,(H,27,28,29)
InChIKeyYQESOKOLGSDCPN-UHFFFAOYSA-N
XLogP4.45
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine (CID 56591986) is 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine is CS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(c5ncc(Br)cn5)CC4)coc23)c(F)c1.
What is the InChIKey of 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine?
The InChIKey is YQESOKOLGSDCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN6O3S/c1-34(31,32)15-2-3-18(17(24)8-15)29-21-20-19(27-12-28-21)16(11-33-20)13-4-6-30(7-5-13)22-25-9-14(23)10-26-22/h2-3,8-13H,4-7H2,1H3,(H,27,28,29).
What are the key properties of 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine?
7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine has a molecular weight of 547.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56591986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).