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

C25H34N6O3 — CID 158007785

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

6-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (PubChem CID 158007785) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 6-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
• PubChem CID: 158007785
• Molecular Formula: C25H34N6O3
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.27
• IUPAC Name: 6-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
• SMILES: NC(=O)CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
• InChI: InChI=1S/C25H34N6O3/c26-24(33)16-30-8-5-18(6-9-30)11-21-12-23(29-17-28-21)25(34)27-13-22(32)15-31-10-7-19-3-1-2-4-20(19)14-31/h1-4,12,17-18,22,32H,5-11,13-16H2,(H2,26,33)(H,27,34)/t22-/m0/s1
• InChIKey: FEMRTMACAXXENJ-QFIPXVFZSA-N
• XLogP: 0.37
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (CID 158007785) is 6-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.

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

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

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

The InChIKey is FEMRTMACAXXENJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34N6O3/c26-24(33)16-30-8-5-18(6-9-30)11-21-12-23(29-17-28-21)25(34)27-13-22(32)15-31-10-7-19-3-1-2-4-20(19)14-31/h1-4,12,17-18,22,32H,5-11,13-16H2,(H2,26,33)(H,27,34)/t22-/m0/s1.

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

6-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 0.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 158007785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).