N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

C32H42N8O6 — CID 161104996

About N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide (PubChem CID 161104996) has the molecular formula C32H42N8O6 and a molecular weight of 634.74 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
• PubChem CID: 161104996
• Molecular Formula: C32H42N8O6
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.32
• IUPAC Name: N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
• SMILES: CC(C)C(=O)N1CCN(c2nc(NC3COC3)cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5cnco5)ccc4C3)n2)CC1
• InChI: InChI=1S/C32H42N8O6/c1-21(2)31(43)39-7-9-40(10-8-39)32-36-28(12-29(37-32)35-24-17-44-18-24)30(42)34-13-25(41)16-38-6-5-22-11-26(4-3-23(22)15-38)45-19-27-14-33-20-46-27/h3-4,11-12,14,20-21,24-25,41H,5-10,13,15-19H2,1-2H3,(H,34,42)(H,35,36,37)/t25-/m0/s1
• InChIKey: UIXZATXPQGXCFZ-VWLOTQADSA-N
• XLogP: 1.31
• TPSA: 158.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

The IUPAC name of N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide (CID 161104996) is N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

The canonical SMILES for N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide is CC(C)C(=O)N1CCN(c2nc(NC3COC3)cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5cnco5)ccc4C3)n2)CC1.

What is the InChIKey of N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

The InChIKey is UIXZATXPQGXCFZ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H42N8O6/c1-21(2)31(43)39-7-9-40(10-8-39)32-36-28(12-29(37-32)35-24-17-44-18-24)30(42)34-13-25(41)16-38-6-5-22-11-26(4-3-23(22)15-38)45-19-27-14-33-20-46-27/h3-4,11-12,14,20-21,24-25,41H,5-10,13,15-19H2,1-2H3,(H,34,42)(H,35,36,37)/t25-/m0/s1.

What are the key properties of N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide has a molecular weight of 634.74 g/mol, XLogP of 1.31, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 161104996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).