N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide

C24H33N5O4S — CID 161237039

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 161237039) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide
• PubChem CID: 161237039
• Molecular Formula: C24H33N5O4S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.23
• IUPAC Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide
• SMILES: CS(=O)(=O)CCN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1
• InChI: InChI=1S/C24H33N5O4S/c1-34(32,33)9-8-29-13-18(14-29)10-21-11-23(27-17-26-21)24(31)25-12-22(30)16-28-7-6-19-4-2-3-5-20(19)15-28/h2-5,11,17-18,22,30H,6-10,12-16H2,1H3,(H,25,31)/t22-/m0/s1
• InChIKey: WAVQGMDSCYYMFC-QFIPXVFZSA-N
• XLogP: 0.14
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide?

The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide (CID 161237039) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide is CS(=O)(=O)CCN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.

What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide?

The InChIKey is WAVQGMDSCYYMFC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-34(32,33)9-8-29-13-18(14-29)10-21-11-23(27-17-26-21)24(31)25-12-22(30)16-28-7-6-19-4-2-3-5-20(19)15-28/h2-5,11,17-18,22,30H,6-10,12-16H2,1H3,(H,25,31)/t22-/m0/s1.

What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide?

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 0.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfonylethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 161237039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).