4,6-dimethyl-N-[[3-[[2-(3-methylimidazol-4-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide

C30H35N7O — CID 20747272

IUPAC4,6-dimethyl-N-[[3-[[2-(3-methylimidazol-4-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCc1cccc(CN(CCc2cncn2C)C2CCCc3cccnc32)c1
InChIInChI=1S/C30H35N7O/c1-21-28(22(2)35-19-34-21)30(38)33-16-23-7-4-8-24(15-23)18-37(14-12-26-17-31-20-36(26)3)27-11-5-9-25-10-6-13-32-29(25)27/h4,6-8,10,13,15,17,19-20,27H,5,9,11-12,14,16,18H2,1-3H3,(H,33,38)
InChIKeyMPIPWZWGLRRWCY-UHFFFAOYSA-N
MW509.66 g/mol
LogP4.27
Rot. Bonds9

About 4,6-dimethyl-N-[[3-[[2-(3-methylimidazol-4-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide

4,6-dimethyl-N-[[3-[[2-(3-methylimidazol-4-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 20747272) has the molecular formula C30H35N7O and a molecular weight of 509.66 g/mol. Its IUPAC name is 4,6-dimethyl-N-[[3-[[2-(3-methylimidazol-4-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-N-[[3-[[2-(3-methylimidazol-4-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID20747272
Molecular FormulaC30H35N7O
Molecular Weight509.66 g/mol
Exact Mass509.29
IUPAC Name4,6-dimethyl-N-[[3-[[2-(3-methylimidazol-4-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCc1cccc(CN(CCc2cncn2C)C2CCCc3cccnc32)c1
InChIInChI=1S/C30H35N7O/c1-21-28(22(2)35-19-34-21)30(38)33-16-23-7-4-8-24(15-23)18-37(14-12-26-17-31-20-36(26)3)27-11-5-9-25-10-6-13-32-29(25)27/h4,6-8,10,13,15,17,19-20,27H,5,9,11-12,14,16,18H2,1-3H3,(H,33,38)
InChIKeyMPIPWZWGLRRWCY-UHFFFAOYSA-N
XLogP4.27
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[[3-[[2-(3-methylimidazol-4-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dimethyl-N-[[3-[[2-(3-methylimidazol-4-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide (CID 20747272) is 4,6-dimethyl-N-[[3-[[2-(3-methylimidazol-4-yl)ethyl-(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-[[2-(3-methylimidazol-4-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dimethyl-N-[[3-[[2-(3-methylimidazol-4-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide is Cc1ncnc(C)c1C(=O)NCc1cccc(CN(CCc2cncn2C)C2CCCc3cccnc32)c1.
What is the InChIKey of 4,6-dimethyl-N-[[3-[[2-(3-methylimidazol-4-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is MPIPWZWGLRRWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O/c1-21-28(22(2)35-19-34-21)30(38)33-16-23-7-4-8-24(15-23)18-37(14-12-26-17-31-20-36(26)3)27-11-5-9-25-10-6-13-32-29(25)27/h4,6-8,10,13,15,17,19-20,27H,5,9,11-12,14,16,18H2,1-3H3,(H,33,38).
What are the key properties of 4,6-dimethyl-N-[[3-[[2-(3-methylimidazol-4-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
4,6-dimethyl-N-[[3-[[2-(3-methylimidazol-4-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 509.66 g/mol, XLogP of 4.27, 9 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-[[2-(3-methylimidazol-4-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 20747272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).