4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide

C29H33N7O — CID 20747277

IUPAC4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCc1cccc(CN(Cc2cncn2C)C2CCCc3cccnc32)c1
InChIInChI=1S/C29H33N7O/c1-20-27(21(2)34-18-33-20)29(37)32-14-22-7-4-8-23(13-22)16-36(17-25-15-30-19-35(25)3)26-11-5-9-24-10-6-12-31-28(24)26/h4,6-8,10,12-13,15,18-19,26H,5,9,11,14,16-17H2,1-3H3,(H,32,37)
InChIKeyGHVFXCLSVPEZBX-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.23
Rot. Bonds8

About 4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide

4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 20747277) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is 4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID20747277
Molecular FormulaC29H33N7O
Molecular Weight495.63 g/mol
Exact Mass495.27
IUPAC Name4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCc1cccc(CN(Cc2cncn2C)C2CCCc3cccnc32)c1
InChIInChI=1S/C29H33N7O/c1-20-27(21(2)34-18-33-20)29(37)32-14-22-7-4-8-23(13-22)16-36(17-25-15-30-19-35(25)3)26-11-5-9-24-10-6-12-31-28(24)26/h4,6-8,10,12-13,15,18-19,26H,5,9,11,14,16-17H2,1-3H3,(H,32,37)
InChIKeyGHVFXCLSVPEZBX-UHFFFAOYSA-N
XLogP4.23
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide (CID 20747277) is 4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide is Cc1ncnc(C)c1C(=O)NCc1cccc(CN(Cc2cncn2C)C2CCCc3cccnc32)c1.
What is the InChIKey of 4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is GHVFXCLSVPEZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c1-20-27(21(2)34-18-33-20)29(37)32-14-22-7-4-8-23(13-22)16-36(17-25-15-30-19-35(25)3)26-11-5-9-24-10-6-12-31-28(24)26/h4,6-8,10,12-13,15,18-19,26H,5,9,11,14,16-17H2,1-3H3,(H,32,37).
What are the key properties of 4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[[3-[[(3-methylimidazol-4-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 20747277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).