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

C21H20FN5O2 — CID 52935599

IUPAC6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1cnc2[nH]cc(Cc3ccc(NCc4cccnc4OC)nc3F)c2c1
InChIInChI=1S/C21H20FN5O2/c1-28-16-9-17-15(11-25-20(17)26-12-16)8-13-5-6-18(27-19(13)22)24-10-14-4-3-7-23-21(14)29-2/h3-7,9,11-12H,8,10H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyGKLDYZQMDUADGI-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.71
Rot. Bonds7

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

6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 52935599) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID52935599
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1cnc2[nH]cc(Cc3ccc(NCc4cccnc4OC)nc3F)c2c1
InChIInChI=1S/C21H20FN5O2/c1-28-16-9-17-15(11-25-20(17)26-12-16)8-13-5-6-18(27-19(13)22)24-10-14-4-3-7-23-21(14)29-2/h3-7,9,11-12H,8,10H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyGKLDYZQMDUADGI-UHFFFAOYSA-N
XLogP3.71
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.71
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 6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The IUPAC name of 6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 52935599) is 6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for 6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is COc1cnc2[nH]cc(Cc3ccc(NCc4cccnc4OC)nc3F)c2c1.
What is the InChIKey of 6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is GKLDYZQMDUADGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-28-16-9-17-15(11-25-20(17)26-12-16)8-13-5-6-18(27-19(13)22)24-10-14-4-3-7-23-21(14)29-2/h3-7,9,11-12H,8,10H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 393.42 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 52935599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).