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

C20H19FN6O — CID 44538742

IUPACN-[(2-ethoxy-3-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine
SMILESCCOc1ncccc1CNc1ccc(Cc2c[nH]c3ncncc23)c(F)n1
InChIInChI=1S/C20H19FN6O/c1-2-28-20-14(4-3-7-23-20)9-24-17-6-5-13(18(21)27-17)8-15-10-25-19-16(15)11-22-12-26-19/h3-7,10-12H,2,8-9H2,1H3,(H,24,27)(H,22,25,26)
InChIKeyHEJMKFDQJOSVSK-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.49
Rot. Bonds7

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

N-[(2-ethoxy-3-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine (PubChem CID 44538742) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is N-[(2-ethoxy-3-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(2-ethoxy-3-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine
PubChem CID44538742
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC NameN-[(2-ethoxy-3-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine
SMILESCCOc1ncccc1CNc1ccc(Cc2c[nH]c3ncncc23)c(F)n1
InChIInChI=1S/C20H19FN6O/c1-2-28-20-14(4-3-7-23-20)9-24-17-6-5-13(18(21)27-17)8-15-10-25-19-16(15)11-22-12-26-19/h3-7,10-12H,2,8-9H2,1H3,(H,24,27)(H,22,25,26)
InChIKeyHEJMKFDQJOSVSK-UHFFFAOYSA-N
XLogP3.49
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
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-[(2-ethoxy-3-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine?
The IUPAC name of N-[(2-ethoxy-3-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine (CID 44538742) is N-[(2-ethoxy-3-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine.
What is the SMILES notation for N-[(2-ethoxy-3-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine?
The canonical SMILES for N-[(2-ethoxy-3-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine is CCOc1ncccc1CNc1ccc(Cc2c[nH]c3ncncc23)c(F)n1.
What is the InChIKey of N-[(2-ethoxy-3-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine?
The InChIKey is HEJMKFDQJOSVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-2-28-20-14(4-3-7-23-20)9-24-17-6-5-13(18(21)27-17)8-15-10-25-19-16(15)11-22-12-26-19/h3-7,10-12H,2,8-9H2,1H3,(H,24,27)(H,22,25,26).
What are the key properties of N-[(2-ethoxy-3-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine?
N-[(2-ethoxy-3-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine has a molecular weight of 378.41 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxy-3-pyridinyl)methyl]-6-fluoro-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 44538742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).