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

C29H31N5O3S — CID 164621254

IUPACN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4cccs4)n3)c1)CC2
InChIInChI=1S/C29H31N5O3S/c1-19-6-7-21(15-24(19)33-29-31-10-8-23(32-29)27-5-4-14-38-27)28(35)30-11-13-34-12-9-20-16-25(36-2)26(37-3)17-22(20)18-34/h4-8,10,14-17H,9,11-13,18H2,1-3H3,(H,30,35)(H,31,32,33)
InChIKeyZBHYVGXHFABTBU-UHFFFAOYSA-N
MW529.67 g/mol
LogP5.06
Rot. Bonds9

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

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 164621254) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide
PubChem CID164621254
Molecular FormulaC29H31N5O3S
Molecular Weight529.67 g/mol
Exact Mass529.21
IUPAC NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4cccs4)n3)c1)CC2
InChIInChI=1S/C29H31N5O3S/c1-19-6-7-21(15-24(19)33-29-31-10-8-23(32-29)27-5-4-14-38-27)28(35)30-11-13-34-12-9-20-16-25(36-2)26(37-3)17-22(20)18-34/h4-8,10,14-17H,9,11-13,18H2,1-3H3,(H,30,35)(H,31,32,33)
InChIKeyZBHYVGXHFABTBU-UHFFFAOYSA-N
XLogP5.06
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide (CID 164621254) is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide is COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4cccs4)n3)c1)CC2.
What is the InChIKey of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is ZBHYVGXHFABTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-19-6-7-21(15-24(19)33-29-31-10-8-23(32-29)27-5-4-14-38-27)28(35)30-11-13-34-12-9-20-16-25(36-2)26(37-3)17-22(20)18-34/h4-8,10,14-17H,9,11-13,18H2,1-3H3,(H,30,35)(H,31,32,33).
What are the key properties of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide?
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 529.67 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 164621254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).