4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide

C23H18FN7O3S — CID 18753711

IUPAC4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide
SMILESNCc1cccc(-n2cnc3ncn(-c4ccc(-c5ccncc5S(N)(=O)=O)cc4F)c(=O)c32)c1
InChIInChI=1S/C23H18FN7O3S/c24-18-9-15(17-6-7-27-11-20(17)35(26,33)34)4-5-19(18)31-13-29-22-21(23(31)32)30(12-28-22)16-3-1-2-14(8-16)10-25/h1-9,11-13H,10,25H2,(H2,26,33,34)
InChIKeyKWNBXBLEGMXJOA-UHFFFAOYSA-N
MW491.51 g/mol
LogP1.88
Rot. Bonds5

About 4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide

4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide (PubChem CID 18753711) has the molecular formula C23H18FN7O3S and a molecular weight of 491.51 g/mol. Its IUPAC name is 4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide
PubChem CID18753711
Molecular FormulaC23H18FN7O3S
Molecular Weight491.51 g/mol
Exact Mass491.12
IUPAC Name4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide
SMILESNCc1cccc(-n2cnc3ncn(-c4ccc(-c5ccncc5S(N)(=O)=O)cc4F)c(=O)c32)c1
InChIInChI=1S/C23H18FN7O3S/c24-18-9-15(17-6-7-27-11-20(17)35(26,33)34)4-5-19(18)31-13-29-22-21(23(31)32)30(12-28-22)16-3-1-2-14(8-16)10-25/h1-9,11-13H,10,25H2,(H2,26,33,34)
InChIKeyKWNBXBLEGMXJOA-UHFFFAOYSA-N
XLogP1.88
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide?
The IUPAC name of 4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide (CID 18753711) is 4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide.
What is the SMILES notation for 4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide?
The canonical SMILES for 4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide is NCc1cccc(-n2cnc3ncn(-c4ccc(-c5ccncc5S(N)(=O)=O)cc4F)c(=O)c32)c1.
What is the InChIKey of 4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide?
The InChIKey is KWNBXBLEGMXJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7O3S/c24-18-9-15(17-6-7-27-11-20(17)35(26,33)34)4-5-19(18)31-13-29-22-21(23(31)32)30(12-28-22)16-3-1-2-14(8-16)10-25/h1-9,11-13H,10,25H2,(H2,26,33,34).
What are the key properties of 4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide?
4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide has a molecular weight of 491.51 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[3-(aminomethyl)phenyl]-6-oxopurin-1-yl]-3-fluorophenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 18753711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).