5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine

C20H19FN6O2 — CID 54588902

IUPAC5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine
SMILESCCOc1ncnc2[nH]cc(Cc3ccc(Nc4ccc(OC)nc4)nc3F)c12
InChIInChI=1S/C20H19FN6O2/c1-3-29-20-17-13(9-23-19(17)24-11-25-20)8-12-4-6-15(27-18(12)21)26-14-5-7-16(28-2)22-10-14/h4-7,9-11H,3,8H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyTVMPXRWLGGFYFJ-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.63
Rot. Bonds7

About 5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine

5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine (PubChem CID 54588902) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine
PubChem CID54588902
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine
SMILESCCOc1ncnc2[nH]cc(Cc3ccc(Nc4ccc(OC)nc4)nc3F)c12
InChIInChI=1S/C20H19FN6O2/c1-3-29-20-17-13(9-23-19(17)24-11-25-20)8-12-4-6-15(27-18(12)21)26-14-5-7-16(28-2)22-10-14/h4-7,9-11H,3,8H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyTVMPXRWLGGFYFJ-UHFFFAOYSA-N
XLogP3.63
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine?
The IUPAC name of 5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine (CID 54588902) is 5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine.
What is the SMILES notation for 5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine?
The canonical SMILES for 5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine is CCOc1ncnc2[nH]cc(Cc3ccc(Nc4ccc(OC)nc4)nc3F)c12.
What is the InChIKey of 5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine?
The InChIKey is TVMPXRWLGGFYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-3-29-20-17-13(9-23-19(17)24-11-25-20)8-12-4-6-15(27-18(12)21)26-14-5-7-16(28-2)22-10-14/h4-7,9-11H,3,8H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine?
5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine has a molecular weight of 394.41 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine is sourced from PubChem (CID 54588902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).