2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide

C24H21BrClN5O — CID 166709771

IUPAC2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(Br)cn3)C(C)c3ncccc3Cl)ccc2nc1N
InChIInChI=1S/C24H21BrClN5O/c1-14-10-17-11-16(5-8-21(17)30-23(14)27)24(32)31(13-19-7-6-18(25)12-29-19)15(2)22-20(26)4-3-9-28-22/h3-12,15H,13H2,1-2H3,(H2,27,30)
InChIKeyXMNZGIDYXYYOPV-UHFFFAOYSA-N
MW510.82 g/mol
LogP5.73
Rot. Bonds5

About 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide

2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide (PubChem CID 166709771) has the molecular formula C24H21BrClN5O and a molecular weight of 510.82 g/mol. Its IUPAC name is 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide
PubChem CID166709771
Molecular FormulaC24H21BrClN5O
Molecular Weight510.82 g/mol
Exact Mass509.06
IUPAC Name2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(Br)cn3)C(C)c3ncccc3Cl)ccc2nc1N
InChIInChI=1S/C24H21BrClN5O/c1-14-10-17-11-16(5-8-21(17)30-23(14)27)24(32)31(13-19-7-6-18(25)12-29-19)15(2)22-20(26)4-3-9-28-22/h3-12,15H,13H2,1-2H3,(H2,27,30)
InChIKeyXMNZGIDYXYYOPV-UHFFFAOYSA-N
XLogP5.73
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.82
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide?
The IUPAC name of 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide (CID 166709771) is 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide.
What is the SMILES notation for 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide?
The canonical SMILES for 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(Br)cn3)C(C)c3ncccc3Cl)ccc2nc1N.
What is the InChIKey of 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide?
The InChIKey is XMNZGIDYXYYOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClN5O/c1-14-10-17-11-16(5-8-21(17)30-23(14)27)24(32)31(13-19-7-6-18(25)12-29-19)15(2)22-20(26)4-3-9-28-22/h3-12,15H,13H2,1-2H3,(H2,27,30).
What are the key properties of 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide?
2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide has a molecular weight of 510.82 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-N-[1-(3-chloro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide is sourced from PubChem (CID 166709771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).