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

C35H35N5O3S — CID 164617301

IUPACN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccs5)n4)c3)cc1)CC2
InChIInChI=1S/C35H35N5O3S/c1-23-6-9-26(19-30(23)39-35-36-15-12-29(38-35)33-5-4-18-44-33)34(41)37-28-10-7-24(8-11-28)13-16-40-17-14-25-20-31(42-2)32(43-3)21-27(25)22-40/h4-12,15,18-21H,13-14,16-17,22H2,1-3H3,(H,37,41)(H,36,38,39)
InChIKeyZMPWGQIXLRCHKJ-UHFFFAOYSA-N
MW605.76 g/mol
LogP7.13
Rot. Bonds10

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

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 164617301) has the molecular formula C35H35N5O3S and a molecular weight of 605.76 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-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-2-yl)amino]benzamide
PubChem CID164617301
Molecular FormulaC35H35N5O3S
Molecular Weight605.76 g/mol
Exact Mass605.25
IUPAC NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccs5)n4)c3)cc1)CC2
InChIInChI=1S/C35H35N5O3S/c1-23-6-9-26(19-30(23)39-35-36-15-12-29(38-35)33-5-4-18-44-33)34(41)37-28-10-7-24(8-11-28)13-16-40-17-14-25-20-31(42-2)32(43-3)21-27(25)22-40/h4-12,15,18-21H,13-14,16-17,22H2,1-3H3,(H,37,41)(H,36,38,39)
InChIKeyZMPWGQIXLRCHKJ-UHFFFAOYSA-N
XLogP7.13
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide with MolForge

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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-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-2-yl)amino]benzamide (CID 164617301) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-2-yl)amino]benzamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccs5)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-thiophen-2-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is ZMPWGQIXLRCHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O3S/c1-23-6-9-26(19-30(23)39-35-36-15-12-29(38-35)33-5-4-18-44-33)34(41)37-28-10-7-24(8-11-28)13-16-40-17-14-25-20-31(42-2)32(43-3)21-27(25)22-40/h4-12,15,18-21H,13-14,16-17,22H2,1-3H3,(H,37,41)(H,36,38,39).
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-thiophen-2-ylpyrimidin-2-yl)amino]benzamide?
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 605.76 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-thiophen-2-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 164617301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).