6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine

C22H20ClFN4O — CID 18511182

IUPAC6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
SMILESCN1CCC(c2ncc3[nH]c(-c4ccc(-c5ccc(F)c(Cl)c5)o4)cc3n2)CC1
InChIInChI=1S/C22H20ClFN4O/c1-28-8-6-13(7-9-28)22-25-12-19-17(27-22)11-18(26-19)21-5-4-20(29-21)14-2-3-16(24)15(23)10-14/h2-5,10-13,26H,6-9H2,1H3
InChIKeyGLQLPDPNZNQFJR-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.49
Rot. Bonds3

About 6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine

6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine (PubChem CID 18511182) has the molecular formula C22H20ClFN4O and a molecular weight of 410.88 g/mol. Its IUPAC name is 6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
PubChem CID18511182
Molecular FormulaC22H20ClFN4O
Molecular Weight410.88 g/mol
Exact Mass410.13
IUPAC Name6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
SMILESCN1CCC(c2ncc3[nH]c(-c4ccc(-c5ccc(F)c(Cl)c5)o4)cc3n2)CC1
InChIInChI=1S/C22H20ClFN4O/c1-28-8-6-13(7-9-28)22-25-12-19-17(27-22)11-18(26-19)21-5-4-20(29-21)14-2-3-16(24)15(23)10-14/h2-5,10-13,26H,6-9H2,1H3
InChIKeyGLQLPDPNZNQFJR-UHFFFAOYSA-N
XLogP5.49
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine 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 6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine (CID 18511182) is 6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine is CN1CCC(c2ncc3[nH]c(-c4ccc(-c5ccc(F)c(Cl)c5)o4)cc3n2)CC1.
What is the InChIKey of 6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is GLQLPDPNZNQFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O/c1-28-8-6-13(7-9-28)22-25-12-19-17(27-22)11-18(26-19)21-5-4-20(29-21)14-2-3-16(24)15(23)10-14/h2-5,10-13,26H,6-9H2,1H3.
What are the key properties of 6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine?
6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 410.88 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 18511182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).