6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(5-methyl-1H-pyrazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide

C30H40N8O4 — CID 166683557

About 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(5-methyl-1H-pyrazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide

6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(5-methyl-1H-pyrazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide (PubChem CID 166683557) has the molecular formula C30H40N8O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(5-methyl-1H-pyrazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(5-methyl-1H-pyrazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
• PubChem CID: 166683557
• Molecular Formula: C30H40N8O4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.32
• IUPAC Name: 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(5-methyl-1H-pyrazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5cn[nH]c5C)c4C)C3)ncn2)CC1
• InChI: InChI=1S/C30H40N8O4/c1-19-26-8-9-37(15-22(26)4-5-28(19)42-17-23-13-34-36-20(23)2)16-25(40)14-31-30(41)27-12-29(33-18-32-27)35-24-6-10-38(11-7-24)21(3)39/h4-5,12-13,18,24-25,40H,6-11,14-17H2,1-3H3,(H,31,41)(H,34,36)(H,32,33,35)/t25-/m0/s1
• InChIKey: MQBICSRRUPTVKG-VWLOTQADSA-N
• XLogP: 1.97
• TPSA: 148.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(5-methyl-1H-pyrazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(5-methyl-1H-pyrazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide (CID 166683557) is 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(5-methyl-1H-pyrazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(5-methyl-1H-pyrazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(5-methyl-1H-pyrazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5cn[nH]c5C)c4C)C3)ncn2)CC1.

What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(5-methyl-1H-pyrazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The InChIKey is MQBICSRRUPTVKG-VWLOTQADSA-N. The full InChI is InChI=1S/C30H40N8O4/c1-19-26-8-9-37(15-22(26)4-5-28(19)42-17-23-13-34-36-20(23)2)16-25(40)14-31-30(41)27-12-29(33-18-32-27)35-24-6-10-38(11-7-24)21(3)39/h4-5,12-13,18,24-25,40H,6-11,14-17H2,1-3H3,(H,31,41)(H,34,36)(H,32,33,35)/t25-/m0/s1.

What are the key properties of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(5-methyl-1H-pyrazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(5-methyl-1H-pyrazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide has a molecular weight of 576.70 g/mol, XLogP of 1.97, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(5-methyl-1H-pyrazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 166683557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).