5-(2-methoxypyrimidin-5-yl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide

C28H27N5O3S — CID 56601740

About 5-(2-methoxypyrimidin-5-yl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide

5-(2-methoxypyrimidin-5-yl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 56601740) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is 5-(2-methoxypyrimidin-5-yl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2-methoxypyrimidin-5-yl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
• PubChem CID: 56601740
• Molecular Formula: C28H27N5O3S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.18
• IUPAC Name: 5-(2-methoxypyrimidin-5-yl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
• SMILES: COc1ncc(-c2ccc(C(=O)NCc3cccc(C(=O)Nc4ccc5c(c4)CN(C)CC5)c3)s2)cn1
• InChI: InChI=1S/C28H27N5O3S/c1-33-11-10-19-6-7-23(13-21(19)17-33)32-26(34)20-5-3-4-18(12-20)14-29-27(35)25-9-8-24(37-25)22-15-30-28(36-2)31-16-22/h3-9,12-13,15-16H,10-11,14,17H2,1-2H3,(H,29,35)(H,32,34)
• InChIKey: XAVGXOXXKNAXMO-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxypyrimidin-5-yl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide?

The IUPAC name of 5-(2-methoxypyrimidin-5-yl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide (CID 56601740) is 5-(2-methoxypyrimidin-5-yl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(2-methoxypyrimidin-5-yl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-(2-methoxypyrimidin-5-yl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide is COc1ncc(-c2ccc(C(=O)NCc3cccc(C(=O)Nc4ccc5c(c4)CN(C)CC5)c3)s2)cn1.

What is the InChIKey of 5-(2-methoxypyrimidin-5-yl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide?

The InChIKey is XAVGXOXXKNAXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-33-11-10-19-6-7-23(13-21(19)17-33)32-26(34)20-5-3-4-18(12-20)14-29-27(35)25-9-8-24(37-25)22-15-30-28(36-2)31-16-22/h3-9,12-13,15-16H,10-11,14,17H2,1-2H3,(H,29,35)(H,32,34).

What are the key properties of 5-(2-methoxypyrimidin-5-yl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide?

5-(2-methoxypyrimidin-5-yl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methoxypyrimidin-5-yl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 56601740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).