2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

C28H41N7O3 — CID 123458934

About 2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide (PubChem CID 123458934) has the molecular formula C28H41N7O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
• PubChem CID: 123458934
• Molecular Formula: C28H41N7O3
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.33
• IUPAC Name: 2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
• SMILES: CC(C)(C)N1CCN(c2nc(NC3COC3)cc(C(=O)NCC(O)CN3CCc4ccccc4C3)n2)CC1
• InChI: InChI=1S/C28H41N7O3/c1-28(2,3)35-12-10-34(11-13-35)27-31-24(14-25(32-27)30-22-18-38-19-22)26(37)29-15-23(36)17-33-9-8-20-6-4-5-7-21(20)16-33/h4-7,14,22-23,36H,8-13,15-19H2,1-3H3,(H,29,37)(H,30,31,32)
• InChIKey: FUUNSYDWXUVPLH-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 106.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

The IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide (CID 123458934) is 2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide.

What is the SMILES notation for 2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

The canonical SMILES for 2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide is CC(C)(C)N1CCN(c2nc(NC3COC3)cc(C(=O)NCC(O)CN3CCc4ccccc4C3)n2)CC1.

What is the InChIKey of 2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

The InChIKey is FUUNSYDWXUVPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O3/c1-28(2,3)35-12-10-34(11-13-35)27-31-24(14-25(32-27)30-22-18-38-19-22)26(37)29-15-23(36)17-33-9-8-20-6-4-5-7-21(20)16-33/h4-7,14,22-23,36H,8-13,15-19H2,1-3H3,(H,29,37)(H,30,31,32).

What are the key properties of 2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylpiperazin-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 123458934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).