tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

C53H76N12O11 — CID 175866530

About tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide (PubChem CID 175866530) has the molecular formula C53H76N12O11 and a molecular weight of 1057.26 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
• PubChem CID: 175866530
• Molecular Formula: C53H76N12O11
• Molecular Weight: 1057.26 g/mol
• Exact Mass: 1056.58
• IUPAC Name: tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
• SMILES: CCCN(C)c1nc(NC2COC2)cc(C(=O)NC[C@@H](O)[C@@H]2Cc3ccc(O)cc3CN2)n1.CCCN(C)c1nc(NC2COC2)cc(C(=O)NC[C@@H](O)[C@@H]2Cc3ccc(OCOC)cc3CN2C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C30H44N6O7.C23H32N6O4/c1-7-10-35(5)28-33-23(13-26(34-28)32-21-16-41-17-21)27(38)31-14-25(37)24-12-19-8-9-22(42-18-40-6)11-20(19)15-36(24)29(39)43-30(2,3)4;1-3-6-29(2)23-27-19(9-21(28-23)26-16-12-33-13-16)22(32)25-11-20(31)18-8-14-4-5-17(30)7-15(14)10-24-18/h8-9,11,13,21,24-25,37H,7,10,12,14-18H2,1-6H3,(H,31,38)(H,32,33,34);4-5,7,9,16,18,20,24,30-31H,3,6,8,10-13H2,1-2H3,(H,25,32)(H,26,27,28)/t24-,25+;18-,20+/m00/s1
• InChIKey: RAJUAVAEPXWVCC-VYBZFOHMSA-N
• XLogP: 3.21
• TPSA: 279.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.26
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

The IUPAC name of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide (CID 175866530) is tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide.

What is the SMILES notation for tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

The canonical SMILES for tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide is CCCN(C)c1nc(NC2COC2)cc(C(=O)NC[C@@H](O)[C@@H]2Cc3ccc(O)cc3CN2)n1.CCCN(C)c1nc(NC2COC2)cc(C(=O)NC[C@@H](O)[C@@H]2Cc3ccc(OCOC)cc3CN2C(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

The InChIKey is RAJUAVAEPXWVCC-VYBZFOHMSA-N. The full InChI is InChI=1S/C30H44N6O7.C23H32N6O4/c1-7-10-35(5)28-33-23(13-26(34-28)32-21-16-41-17-21)27(38)31-14-25(37)24-12-19-8-9-22(42-18-40-6)11-20(19)15-36(24)29(39)43-30(2,3)4;1-3-6-29(2)23-27-19(9-21(28-23)26-16-12-33-13-16)22(32)25-11-20(31)18-8-14-4-5-17(30)7-15(14)10-24-18/h8-9,11,13,21,24-25,37H,7,10,12,14-18H2,1-6H3,(H,31,38)(H,32,33,34);4-5,7,9,16,18,20,24,30-31H,3,6,8,10-13H2,1-2H3,(H,25,32)(H,26,27,28)/t24-,25+;18-,20+/m00/s1.

What are the key properties of tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?

tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide has a molecular weight of 1057.26 g/mol, XLogP of 3.21, 21 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 175866530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).