4-amino-9-[[2-[6-[[4-amino-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-5,7-dihydropteridin-2-yl]oxy]-4-methylhexan-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-2-butoxy-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one

C49H66N12O4 — CID 91609187

About 4-amino-9-[[2-[6-[[4-amino-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-5,7-dihydropteridin-2-yl]oxy]-4-methylhexan-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-2-butoxy-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one

4-amino-9-[[2-[6-[[4-amino-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-5,7-dihydropteridin-2-yl]oxy]-4-methylhexan-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-2-butoxy-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one (PubChem CID 91609187) has the molecular formula C49H66N12O4 and a molecular weight of 887.15 g/mol. Its IUPAC name is 4-amino-9-[[2-[6-[[4-amino-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-5,7-dihydropteridin-2-yl]oxy]-4-methylhexan-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-2-butoxy-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one.

Molecular Properties

• Compound Name: 4-amino-9-[[2-[6-[[4-amino-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-5,7-dihydropteridin-2-yl]oxy]-4-methylhexan-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-2-butoxy-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one
• PubChem CID: 91609187
• Molecular Formula: C49H66N12O4
• Molecular Weight: 887.15 g/mol
• Exact Mass: 886.53
• IUPAC Name: 4-amino-9-[[2-[6-[[4-amino-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-5,7-dihydropteridin-2-yl]oxy]-4-methylhexan-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-2-butoxy-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one
• SMILES: CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(C(C)CC(C)CCOc1nc(N)c4c(n1)N(Cc1ccc5c(c1)CN(CC1CCC1)CC5)CC(=O)N4)CC3)CC(=O)CN2
• InChI: InChI=1S/C49H66N12O4/c1-4-5-18-64-48-54-44(50)42-46(56-48)60(29-40(62)23-52-42)25-35-10-12-37-14-17-59(28-39(37)22-35)32(3)20-31(2)15-19-65-49-55-45(51)43-47(57-49)61(30-41(63)53-43)26-34-9-11-36-13-16-58(27-38(36)21-34)24-33-7-6-8-33/h9-12,21-22,31-33,52H,4-8,13-20,23-30H2,1-3H3,(H,53,63)(H2,50,54,56)(H2,51,55,57)
• InChIKey: YWPBZJGQNUXEDI-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 193.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.15
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-9-[[2-[6-[[4-amino-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-5,7-dihydropteridin-2-yl]oxy]-4-methylhexan-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-2-butoxy-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one?

The IUPAC name of 4-amino-9-[[2-[6-[[4-amino-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-5,7-dihydropteridin-2-yl]oxy]-4-methylhexan-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-2-butoxy-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one (CID 91609187) is 4-amino-9-[[2-[6-[[4-amino-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-5,7-dihydropteridin-2-yl]oxy]-4-methylhexan-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-2-butoxy-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one.

What is the SMILES notation for 4-amino-9-[[2-[6-[[4-amino-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-5,7-dihydropteridin-2-yl]oxy]-4-methylhexan-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-2-butoxy-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one?

The canonical SMILES for 4-amino-9-[[2-[6-[[4-amino-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-5,7-dihydropteridin-2-yl]oxy]-4-methylhexan-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-2-butoxy-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(C(C)CC(C)CCOc1nc(N)c4c(n1)N(Cc1ccc5c(c1)CN(CC1CCC1)CC5)CC(=O)N4)CC3)CC(=O)CN2.

What is the InChIKey of 4-amino-9-[[2-[6-[[4-amino-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-5,7-dihydropteridin-2-yl]oxy]-4-methylhexan-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-2-butoxy-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one?

The InChIKey is YWPBZJGQNUXEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66N12O4/c1-4-5-18-64-48-54-44(50)42-46(56-48)60(29-40(62)23-52-42)25-35-10-12-37-14-17-59(28-39(37)22-35)32(3)20-31(2)15-19-65-49-55-45(51)43-47(57-49)61(30-41(63)53-43)26-34-9-11-36-13-16-58(27-38(36)21-34)24-33-7-6-8-33/h9-12,21-22,31-33,52H,4-8,13-20,23-30H2,1-3H3,(H,53,63)(H2,50,54,56)(H2,51,55,57).

What are the key properties of 4-amino-9-[[2-[6-[[4-amino-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-5,7-dihydropteridin-2-yl]oxy]-4-methylhexan-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-2-butoxy-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one?

4-amino-9-[[2-[6-[[4-amino-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-5,7-dihydropteridin-2-yl]oxy]-4-methylhexan-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-2-butoxy-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one has a molecular weight of 887.15 g/mol, XLogP of 5.97, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-9-[[2-[6-[[4-amino-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-5,7-dihydropteridin-2-yl]oxy]-4-methylhexan-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-2-butoxy-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-7-one is sourced from PubChem (CID 91609187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).