2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide

C22H19F2N7O2 — CID 71578304

IUPAC2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Nc2ncnc3c2ncn3C2CCCCO2)c(F)c1)c1cccnc1F
InChIInChI=1S/C22H19F2N7O2/c23-15-10-13(29-22(32)14-4-3-8-25-19(14)24)6-7-16(15)30-20-18-21(27-11-26-20)31(12-28-18)17-5-1-2-9-33-17/h3-4,6-8,10-12,17H,1-2,5,9H2,(H,29,32)(H,26,27,30)
InChIKeyRDEOFRBHDGOPGX-UHFFFAOYSA-N
MW451.44 g/mol
LogP4.19
Rot. Bonds5

About 2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide

2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide (PubChem CID 71578304) has the molecular formula C22H19F2N7O2 and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide
PubChem CID71578304
Molecular FormulaC22H19F2N7O2
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Name2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Nc2ncnc3c2ncn3C2CCCCO2)c(F)c1)c1cccnc1F
InChIInChI=1S/C22H19F2N7O2/c23-15-10-13(29-22(32)14-4-3-8-25-19(14)24)6-7-16(15)30-20-18-21(27-11-26-20)31(12-28-18)17-5-1-2-9-33-17/h3-4,6-8,10-12,17H,1-2,5,9H2,(H,29,32)(H,26,27,30)
InChIKeyRDEOFRBHDGOPGX-UHFFFAOYSA-N
XLogP4.19
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide (CID 71578304) is 2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(Nc2ncnc3c2ncn3C2CCCCO2)c(F)c1)c1cccnc1F.
What is the InChIKey of 2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide?
The InChIKey is RDEOFRBHDGOPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O2/c23-15-10-13(29-22(32)14-4-3-8-25-19(14)24)6-7-16(15)30-20-18-21(27-11-26-20)31(12-28-18)17-5-1-2-9-33-17/h3-4,6-8,10-12,17H,1-2,5,9H2,(H,29,32)(H,26,27,30).
What are the key properties of 2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide?
2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide has a molecular weight of 451.44 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 71578304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).