6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

C21H20FN5 — CID 52936254

IUPAC6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCc1cnc2[nH]cc(Cc3ccc(NCc4ccnc(C)c4)nc3F)c2c1
InChIInChI=1S/C21H20FN5/c1-13-7-18-17(12-26-21(18)25-10-13)9-16-3-4-19(27-20(16)22)24-11-15-5-6-23-14(2)8-15/h3-8,10,12H,9,11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyJEYWLGNUKVSWDE-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.31
Rot. Bonds5

About 6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 52936254) has the molecular formula C21H20FN5 and a molecular weight of 361.42 g/mol. Its IUPAC name is 6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID52936254
Molecular FormulaC21H20FN5
Molecular Weight361.42 g/mol
Exact Mass361.17
IUPAC Name6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCc1cnc2[nH]cc(Cc3ccc(NCc4ccnc(C)c4)nc3F)c2c1
InChIInChI=1S/C21H20FN5/c1-13-7-18-17(12-26-21(18)25-10-13)9-16-3-4-19(27-20(16)22)24-11-15-5-6-23-14(2)8-15/h3-8,10,12H,9,11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyJEYWLGNUKVSWDE-UHFFFAOYSA-N
XLogP4.31
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The IUPAC name of 6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 52936254) is 6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for 6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is Cc1cnc2[nH]cc(Cc3ccc(NCc4ccnc(C)c4)nc3F)c2c1.
What is the InChIKey of 6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is JEYWLGNUKVSWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5/c1-13-7-18-17(12-26-21(18)25-10-13)9-16-3-4-19(27-20(16)22)24-11-15-5-6-23-14(2)8-15/h3-8,10,12H,9,11H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 361.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(2-methyl-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 52936254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).