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

C19H17BrClN5 — CID 151469740

IUPAC5-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4H-pyridin-2-amine
SMILESNC1=CCC(Cc2ccc(Br)nc2)(Cc2c[nH]c3ncc(Cl)cc23)C=N1
InChIInChI=1S/C19H17BrClN5/c20-16-2-1-12(8-23-16)6-19(4-3-17(22)26-11-19)7-13-9-24-18-15(13)5-14(21)10-25-18/h1-3,5,8-11H,4,6-7,22H2,(H,24,25)
InChIKeyPKFCAMZVPUXNRH-UHFFFAOYSA-N
MW430.74 g/mol
LogP4.42
Rot. Bonds4

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

5-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4H-pyridin-2-amine (PubChem CID 151469740) has the molecular formula C19H17BrClN5 and a molecular weight of 430.74 g/mol. Its IUPAC name is 5-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4H-pyridin-2-amine.

Molecular Properties

Compound Name5-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4H-pyridin-2-amine
PubChem CID151469740
Molecular FormulaC19H17BrClN5
Molecular Weight430.74 g/mol
Exact Mass429.04
IUPAC Name5-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4H-pyridin-2-amine
SMILESNC1=CCC(Cc2ccc(Br)nc2)(Cc2c[nH]c3ncc(Cl)cc23)C=N1
InChIInChI=1S/C19H17BrClN5/c20-16-2-1-12(8-23-16)6-19(4-3-17(22)26-11-19)7-13-9-24-18-15(13)5-14(21)10-25-18/h1-3,5,8-11H,4,6-7,22H2,(H,24,25)
InChIKeyPKFCAMZVPUXNRH-UHFFFAOYSA-N
XLogP4.42
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.74
LogP ≤ 54.42
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 5-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4H-pyridin-2-amine?
The IUPAC name of 5-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4H-pyridin-2-amine (CID 151469740) is 5-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4H-pyridin-2-amine.
What is the SMILES notation for 5-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4H-pyridin-2-amine?
The canonical SMILES for 5-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4H-pyridin-2-amine is NC1=CCC(Cc2ccc(Br)nc2)(Cc2c[nH]c3ncc(Cl)cc23)C=N1.
What is the InChIKey of 5-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4H-pyridin-2-amine?
The InChIKey is PKFCAMZVPUXNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN5/c20-16-2-1-12(8-23-16)6-19(4-3-17(22)26-11-19)7-13-9-24-18-15(13)5-14(21)10-25-18/h1-3,5,8-11H,4,6-7,22H2,(H,24,25).
What are the key properties of 5-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4H-pyridin-2-amine?
5-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4H-pyridin-2-amine has a molecular weight of 430.74 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-3-pyridinyl)methyl]-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4H-pyridin-2-amine is sourced from PubChem (CID 151469740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).