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

C19H15BrClN5 — CID 86653328

IUPACN-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESClc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Br)nc4)nc3)c2c1
InChIInChI=1S/C19H15BrClN5/c20-17-3-1-13(8-22-17)9-24-18-4-2-12(7-23-18)5-14-10-25-19-16(14)6-15(21)11-26-19/h1-4,6-8,10-11H,5,9H2,(H,23,24)(H,25,26)
InChIKeyUBEBQRLMXNVKCM-UHFFFAOYSA-N
MW428.72 g/mol
LogP4.97
Rot. Bonds5

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

N-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 86653328) has the molecular formula C19H15BrClN5 and a molecular weight of 428.72 g/mol. Its IUPAC name is N-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID86653328
Molecular FormulaC19H15BrClN5
Molecular Weight428.72 g/mol
Exact Mass427.02
IUPAC NameN-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESClc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Br)nc4)nc3)c2c1
InChIInChI=1S/C19H15BrClN5/c20-17-3-1-13(8-22-17)9-24-18-4-2-12(7-23-18)5-14-10-25-19-16(14)6-15(21)11-26-19/h1-4,6-8,10-11H,5,9H2,(H,23,24)(H,25,26)
InChIKeyUBEBQRLMXNVKCM-UHFFFAOYSA-N
XLogP4.97
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.72
LogP ≤ 54.97
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 N-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The IUPAC name of N-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 86653328) is N-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.
What is the SMILES notation for N-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for N-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is Clc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Br)nc4)nc3)c2c1.
What is the InChIKey of N-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is UBEBQRLMXNVKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN5/c20-17-3-1-13(8-22-17)9-24-18-4-2-12(7-23-18)5-14-10-25-19-16(14)6-15(21)11-26-19/h1-4,6-8,10-11H,5,9H2,(H,23,24)(H,25,26).
What are the key properties of N-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
N-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 428.72 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 86653328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).