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

C31H42N8O5 — CID 162458140

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

N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide (PubChem CID 162458140) has the molecular formula C31H42N8O5 and a molecular weight of 606.73 g/mol. Its IUPAC name is N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
• PubChem CID: 162458140
• Molecular Formula: C31H42N8O5
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.33
• IUPAC Name: N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
• SMILES: CC(C)N1CCN(c2nc(NC3COC3)cc(C(=O)NCC(O)CN3CCc4cc(OCc5cnco5)ccc4C3)n2)CC1
• InChI: InChI=1S/C31H42N8O5/c1-21(2)38-7-9-39(10-8-38)31-35-28(12-29(36-31)34-24-17-42-18-24)30(41)33-13-25(40)16-37-6-5-22-11-26(4-3-23(22)15-37)43-19-27-14-32-20-44-27/h3-4,11-12,14,20-21,24-25,40H,5-10,13,15-19H2,1-2H3,(H,33,41)(H,34,35,36)
• InChIKey: IUHIPBQRMPDWHT-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 141.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide (CID 162458140) is N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide.

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

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

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

The InChIKey is IUHIPBQRMPDWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O5/c1-21(2)38-7-9-39(10-8-38)31-35-28(12-29(36-31)34-24-17-42-18-24)30(41)33-13-25(40)16-37-6-5-22-11-26(4-3-23(22)15-37)43-19-27-14-32-20-44-27/h3-4,11-12,14,20-21,24-25,40H,5-10,13,15-19H2,1-2H3,(H,33,41)(H,34,35,36).

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

N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 606.73 g/mol, XLogP of 1.53, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 162458140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).