4-amino-2-[5-[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylhexoxy]-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6,7-dihydropteridine-5-carbaldehyde

C49H66N12O4 — CID 91398621

About 4-amino-2-[5-[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylhexoxy]-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6,7-dihydropteridine-5-carbaldehyde

4-amino-2-[5-[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylhexoxy]-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6,7-dihydropteridine-5-carbaldehyde (PubChem CID 91398621) has the molecular formula C49H66N12O4 and a molecular weight of 887.15 g/mol. Its IUPAC name is 4-amino-2-[5-[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylhexoxy]-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6,7-dihydropteridine-5-carbaldehyde.

Molecular Properties

• Compound Name: 4-amino-2-[5-[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylhexoxy]-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6,7-dihydropteridine-5-carbaldehyde
• PubChem CID: 91398621
• Molecular Formula: C49H66N12O4
• Molecular Weight: 887.15 g/mol
• Exact Mass: 886.53
• IUPAC Name: 4-amino-2-[5-[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylhexoxy]-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6,7-dihydropteridine-5-carbaldehyde
• SMILES: CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(C(C)CC(C)CCOc1nc(N)c4c(n1)N(Cc1ccc5c(c1)CN(CC1CCC1)CC5)CCN4C=O)CC3)CC(=O)N2
• InChI: InChI=1S/C49H66N12O4/c1-4-5-20-64-48-53-44(50)42-46(55-48)61(30-41(63)52-42)27-36-10-12-38-14-17-58(29-40(38)24-36)33(3)22-32(2)15-21-65-49-54-45(51)43-47(56-49)59(18-19-60(43)31-62)26-35-9-11-37-13-16-57(28-39(37)23-35)25-34-7-6-8-34/h9-12,23-24,31-34H,4-8,13-22,25-30H2,1-3H3,(H,52,63)(H2,50,53,55)(H2,51,54,56)
• InChIKey: YRWLWHMNMOQNND-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 184.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.15
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylhexoxy]-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6,7-dihydropteridine-5-carbaldehyde?

The IUPAC name of 4-amino-2-[5-[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylhexoxy]-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6,7-dihydropteridine-5-carbaldehyde (CID 91398621) is 4-amino-2-[5-[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylhexoxy]-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6,7-dihydropteridine-5-carbaldehyde.

What is the SMILES notation for 4-amino-2-[5-[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylhexoxy]-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6,7-dihydropteridine-5-carbaldehyde?

The canonical SMILES for 4-amino-2-[5-[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylhexoxy]-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6,7-dihydropteridine-5-carbaldehyde is CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(C(C)CC(C)CCOc1nc(N)c4c(n1)N(Cc1ccc5c(c1)CN(CC1CCC1)CC5)CCN4C=O)CC3)CC(=O)N2.

What is the InChIKey of 4-amino-2-[5-[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylhexoxy]-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6,7-dihydropteridine-5-carbaldehyde?

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

What are the key properties of 4-amino-2-[5-[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylhexoxy]-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6,7-dihydropteridine-5-carbaldehyde?

4-amino-2-[5-[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylhexoxy]-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6,7-dihydropteridine-5-carbaldehyde has a molecular weight of 887.15 g/mol, XLogP of 5.95, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[5-[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylhexoxy]-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6,7-dihydropteridine-5-carbaldehyde is sourced from PubChem (CID 91398621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).