N-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

C21H19FN8O — CID 70683495

IUPACN-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(Nc2nc(-c3ccc(F)nc3)c3[nH]cnc3n2)c1)N1CCCC1
InChIInChI=1S/C21H19FN8O/c22-16-7-6-13(11-23-16)17-18-19(25-12-24-18)29-20(28-17)26-14-4-3-5-15(10-14)27-21(31)30-8-1-2-9-30/h3-7,10-12H,1-2,8-9H2,(H,27,31)(H2,24,25,26,28,29)
InChIKeyLXMNKRMLKQOENJ-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.93
Rot. Bonds4

About N-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

N-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 70683495) has the molecular formula C21H19FN8O and a molecular weight of 418.44 g/mol. Its IUPAC name is N-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID70683495
Molecular FormulaC21H19FN8O
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC NameN-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(Nc2nc(-c3ccc(F)nc3)c3[nH]cnc3n2)c1)N1CCCC1
InChIInChI=1S/C21H19FN8O/c22-16-7-6-13(11-23-16)17-18-19(25-12-24-18)29-20(28-17)26-14-4-3-5-15(10-14)27-21(31)30-8-1-2-9-30/h3-7,10-12H,1-2,8-9H2,(H,27,31)(H2,24,25,26,28,29)
InChIKeyLXMNKRMLKQOENJ-UHFFFAOYSA-N
XLogP3.93
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 70683495) is N-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is O=C(Nc1cccc(Nc2nc(-c3ccc(F)nc3)c3[nH]cnc3n2)c1)N1CCCC1.
What is the InChIKey of N-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is LXMNKRMLKQOENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN8O/c22-16-7-6-13(11-23-16)17-18-19(25-12-24-18)29-20(28-17)26-14-4-3-5-15(10-14)27-21(31)30-8-1-2-9-30/h3-7,10-12H,1-2,8-9H2,(H,27,31)(H2,24,25,26,28,29).
What are the key properties of N-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 418.44 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70683495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).