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

C27H39N5O3 — CID 147382402

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 147382402) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]pyrimidine-4-carboxamide
• PubChem CID: 147382402
• Molecular Formula: C27H39N5O3
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.31
• IUPAC Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]pyrimidine-4-carboxamide
• SMILES: CC(C)(O)CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
• InChI: InChI=1S/C27H39N5O3/c1-27(2,35)18-31-10-7-20(8-11-31)13-23-14-25(30-19-29-23)26(34)28-15-24(33)17-32-12-9-21-5-3-4-6-22(21)16-32/h3-6,14,19-20,24,33,35H,7-13,15-18H2,1-2H3,(H,28,34)/t24-/m0/s1
• InChIKey: DLFRWBWXZBCOKD-DEOSSOPVSA-N
• XLogP: 1.65
• TPSA: 101.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]pyrimidine-4-carboxamide (CID 147382402) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-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-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]pyrimidine-4-carboxamide is CC(C)(O)CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.

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

The InChIKey is DLFRWBWXZBCOKD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-27(2,35)18-31-10-7-20(8-11-31)13-23-14-25(30-19-29-23)26(34)28-15-24(33)17-32-12-9-21-5-3-4-6-22(21)16-32/h3-6,14,19-20,24,33,35H,7-13,15-18H2,1-2H3,(H,28,34)/t24-/m0/s1.

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 481.64 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 147382402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).