N-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide

C28H35BrN8O2 — CID 178180561

IUPACN-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide
SMILESCc1cc(-c2nc3ncc(Br)c(NCCN(C)C)c3[nH]2)c(C)n1-c1cccc(NC(=O)CN2CCOCC2)c1
InChIInChI=1S/C28H35BrN8O2/c1-18-14-22(27-33-26-25(30-8-9-35(3)4)23(29)16-31-28(26)34-27)19(2)37(18)21-7-5-6-20(15-21)32-24(38)17-36-10-12-39-13-11-36/h5-7,14-16H,8-13,17H2,1-4H3,(H,32,38)(H2,30,31,33,34)
InChIKeyINTBATKXMPPJDY-UHFFFAOYSA-N
MW595.55 g/mol
LogP4.04
Rot. Bonds9

About N-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide

N-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide (PubChem CID 178180561) has the molecular formula C28H35BrN8O2 and a molecular weight of 595.55 g/mol. Its IUPAC name is N-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide
PubChem CID178180561
Molecular FormulaC28H35BrN8O2
Molecular Weight595.55 g/mol
Exact Mass594.21
IUPAC NameN-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide
SMILESCc1cc(-c2nc3ncc(Br)c(NCCN(C)C)c3[nH]2)c(C)n1-c1cccc(NC(=O)CN2CCOCC2)c1
InChIInChI=1S/C28H35BrN8O2/c1-18-14-22(27-33-26-25(30-8-9-35(3)4)23(29)16-31-28(26)34-27)19(2)37(18)21-7-5-6-20(15-21)32-24(38)17-36-10-12-39-13-11-36/h5-7,14-16H,8-13,17H2,1-4H3,(H,32,38)(H2,30,31,33,34)
InChIKeyINTBATKXMPPJDY-UHFFFAOYSA-N
XLogP4.04
TPSA103.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.55
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze N-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide (CID 178180561) is N-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide is Cc1cc(-c2nc3ncc(Br)c(NCCN(C)C)c3[nH]2)c(C)n1-c1cccc(NC(=O)CN2CCOCC2)c1.
What is the InChIKey of N-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide?
The InChIKey is INTBATKXMPPJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN8O2/c1-18-14-22(27-33-26-25(30-8-9-35(3)4)23(29)16-31-28(26)34-27)19(2)37(18)21-7-5-6-20(15-21)32-24(38)17-36-10-12-39-13-11-36/h5-7,14-16H,8-13,17H2,1-4H3,(H,32,38)(H2,30,31,33,34).
What are the key properties of N-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide?
N-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide has a molecular weight of 595.55 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[6-bromo-7-[2-(dimethylamino)ethylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 178180561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).