N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide

C38H39N5O3 — CID 164624120

IUPACN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(C)cc5)n4)c3)cc1)CC2
InChIInChI=1S/C38H39N5O3/c1-25-5-10-28(11-6-25)33-15-18-39-38(41-33)42-34-21-30(12-7-26(34)2)37(44)40-32-13-8-27(9-14-32)16-19-43-20-17-29-22-35(45-3)36(46-4)23-31(29)24-43/h5-15,18,21-23H,16-17,19-20,24H2,1-4H3,(H,40,44)(H,39,41,42)
InChIKeyKEAKPCOAAUGNAK-UHFFFAOYSA-N
MW613.76 g/mol
LogP7.37
Rot. Bonds10

About N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 164624120) has the molecular formula C38H39N5O3 and a molecular weight of 613.76 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID164624120
Molecular FormulaC38H39N5O3
Molecular Weight613.76 g/mol
Exact Mass613.31
IUPAC NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(C)cc5)n4)c3)cc1)CC2
InChIInChI=1S/C38H39N5O3/c1-25-5-10-28(11-6-25)33-15-18-39-38(41-33)42-34-21-30(12-7-26(34)2)37(44)40-32-13-8-27(9-14-32)16-19-43-20-17-29-22-35(45-3)36(46-4)23-31(29)24-43/h5-15,18,21-23H,16-17,19-20,24H2,1-4H3,(H,40,44)(H,39,41,42)
InChIKeyKEAKPCOAAUGNAK-UHFFFAOYSA-N
XLogP7.37
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide (CID 164624120) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(C)cc5)n4)c3)cc1)CC2.
What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is KEAKPCOAAUGNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O3/c1-25-5-10-28(11-6-25)33-15-18-39-38(41-33)42-34-21-30(12-7-26(34)2)37(44)40-32-13-8-27(9-14-32)16-19-43-20-17-29-22-35(45-3)36(46-4)23-31(29)24-43/h5-15,18,21-23H,16-17,19-20,24H2,1-4H3,(H,40,44)(H,39,41,42).
What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide?
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 613.76 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 164624120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).