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

C38H39N5O4 — CID 164616786

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

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide (PubChem CID 164616786) has the molecular formula C38H39N5O4 and a molecular weight of 629.76 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
• PubChem CID: 164616786
• Molecular Formula: C38H39N5O4
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.30
• IUPAC Name: N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
• SMILES: COc1ccc(-c2ccnc(Nc3cc(C(=O)Nc4ccc(CCN5CCc6cc(OC)c(OC)cc6C5)cc4)ccc3C)n2)cc1
• InChI: InChI=1S/C38H39N5O4/c1-25-5-8-29(21-34(25)42-38-39-18-15-33(41-38)27-9-13-32(45-2)14-10-27)37(44)40-31-11-6-26(7-12-31)16-19-43-20-17-28-22-35(46-3)36(47-4)23-30(28)24-43/h5-15,18,21-23H,16-17,19-20,24H2,1-4H3,(H,40,44)(H,39,41,42)
• InChIKey: DVKDXMRTPUTJOG-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?

The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide (CID 164616786) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide.

What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?

The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide is COc1ccc(-c2ccnc(Nc3cc(C(=O)Nc4ccc(CCN5CCc6cc(OC)c(OC)cc6C5)cc4)ccc3C)n2)cc1.

What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?

The InChIKey is DVKDXMRTPUTJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O4/c1-25-5-8-29(21-34(25)42-38-39-18-15-33(41-38)27-9-13-32(45-2)14-10-27)37(44)40-31-11-6-26(7-12-31)16-19-43-20-17-28-22-35(46-3)36(47-4)23-30(28)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]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide has a molecular weight of 629.76 g/mol, XLogP of 7.07, 11 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]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 164616786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).