4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide

C23H22ClN7O2 — CID 134178129

IUPAC4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(C(N)=O)n1
InChIInChI=1S/C23H22ClN7O2/c1-12-5-20(25)29-13(2)17(12)9-28-23(33)19-11-31(22(30-19)21(26)32)10-14-3-4-18-15(6-14)7-16(24)8-27-18/h3-8,11H,9-10H2,1-2H3,(H2,25,29)(H2,26,32)(H,28,33)
InChIKeyINGHBSITETVSGZ-UHFFFAOYSA-N
MW463.93 g/mol
LogP2.76
Rot. Bonds6

About 4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide

4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide (PubChem CID 134178129) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide
PubChem CID134178129
Molecular FormulaC23H22ClN7O2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(C(N)=O)n1
InChIInChI=1S/C23H22ClN7O2/c1-12-5-20(25)29-13(2)17(12)9-28-23(33)19-11-31(22(30-19)21(26)32)10-14-3-4-18-15(6-14)7-16(24)8-27-18/h3-8,11H,9-10H2,1-2H3,(H2,25,29)(H2,26,32)(H,28,33)
InChIKeyINGHBSITETVSGZ-UHFFFAOYSA-N
XLogP2.76
TPSA141.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide?
The IUPAC name of 4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide (CID 134178129) is 4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide?
The canonical SMILES for 4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(C(N)=O)n1.
What is the InChIKey of 4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide?
The InChIKey is INGHBSITETVSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O2/c1-12-5-20(25)29-13(2)17(12)9-28-23(33)19-11-31(22(30-19)21(26)32)10-14-3-4-18-15(6-14)7-16(24)8-27-18/h3-8,11H,9-10H2,1-2H3,(H2,25,29)(H2,26,32)(H,28,33).
What are the key properties of 4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide?
4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide has a molecular weight of 463.93 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2,4-dicarboxamide is sourced from PubChem (CID 134178129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).