2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide

C28H36N8O — CID 164767296

IUPAC2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide
SMILESCCc1ncc(CN(C)C(=O)c2nc(-c3ccc(NCCN(C)C)nc3C)nc3ccc(C)cc23)n1C
InChIInChI=1S/C28H36N8O/c1-8-25-30-16-20(36(25)7)17-35(6)28(37)26-22-15-18(2)9-11-23(22)32-27(33-26)21-10-12-24(31-19(21)3)29-13-14-34(4)5/h9-12,15-16H,8,13-14,17H2,1-7H3,(H,29,31)
InChIKeyHALYYAAXGGMKGO-UHFFFAOYSA-N
MW500.65 g/mol
LogP3.85
Rot. Bonds9

About 2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide

2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide (PubChem CID 164767296) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide.

Molecular Properties

Compound Name2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide
PubChem CID164767296
Molecular FormulaC28H36N8O
Molecular Weight500.65 g/mol
Exact Mass500.30
IUPAC Name2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide
SMILESCCc1ncc(CN(C)C(=O)c2nc(-c3ccc(NCCN(C)C)nc3C)nc3ccc(C)cc23)n1C
InChIInChI=1S/C28H36N8O/c1-8-25-30-16-20(36(25)7)17-35(6)28(37)26-22-15-18(2)9-11-23(22)32-27(33-26)21-10-12-24(31-19(21)3)29-13-14-34(4)5/h9-12,15-16H,8,13-14,17H2,1-7H3,(H,29,31)
InChIKeyHALYYAAXGGMKGO-UHFFFAOYSA-N
XLogP3.85
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide?
The IUPAC name of 2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide (CID 164767296) is 2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide.
What is the SMILES notation for 2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide?
The canonical SMILES for 2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide is CCc1ncc(CN(C)C(=O)c2nc(-c3ccc(NCCN(C)C)nc3C)nc3ccc(C)cc23)n1C.
What is the InChIKey of 2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide?
The InChIKey is HALYYAAXGGMKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O/c1-8-25-30-16-20(36(25)7)17-35(6)28(37)26-22-15-18(2)9-11-23(22)32-27(33-26)21-10-12-24(31-19(21)3)29-13-14-34(4)5/h9-12,15-16H,8,13-14,17H2,1-7H3,(H,29,31).
What are the key properties of 2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide?
2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide has a molecular weight of 500.65 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]-N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-N,6-dimethylquinazoline-4-carboxamide is sourced from PubChem (CID 164767296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).