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]-5,7-dihydropteridin-6-one

C48H64N12O4 — CID 126581946

IUPAC4-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]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(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)N2
InChIInChI=1S/C48H64N12O4/c1-4-5-18-63-47-53-43(49)41-45(55-47)60(29-40(62)51-41)25-34-10-12-36-14-17-58(27-38(36)22-34)31(3)20-30(2)15-19-64-48-54-44(50)42-46(56-48)59(28-39(61)52-42)24-33-9-11-35-13-16-57(26-37(35)21-33)23-32-7-6-8-32/h9-12,21-22,30-32H,4-8,13-20,23-29H2,1-3H3,(H,51,62)(H,52,61)(H2,49,53,55)(H2,50,54,56)
InChIKeyACPCVEMBZBLSGU-UHFFFAOYSA-N
MW873.12 g/mol
LogP5.93
Rot. Bonds17

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]-5,7-dihydropteridin-6-one

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]-5,7-dihydropteridin-6-one (PubChem CID 126581946) has the molecular formula C48H64N12O4 and a molecular weight of 873.12 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]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-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]-5,7-dihydropteridin-6-one
PubChem CID126581946
Molecular FormulaC48H64N12O4
Molecular Weight873.12 g/mol
Exact Mass872.52
IUPAC Name4-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]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(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)N2
InChIInChI=1S/C48H64N12O4/c1-4-5-18-63-47-53-43(49)41-45(55-47)60(29-40(62)51-41)25-34-10-12-36-14-17-58(27-38(36)22-34)31(3)20-30(2)15-19-64-48-54-44(50)42-46(56-48)59(28-39(61)52-42)24-33-9-11-35-13-16-57(26-37(35)21-33)23-32-7-6-8-32/h9-12,21-22,30-32H,4-8,13-20,23-29H2,1-3H3,(H,51,62)(H,52,61)(H2,49,53,55)(H2,50,54,56)
InChIKeyACPCVEMBZBLSGU-UHFFFAOYSA-N
XLogP5.93
TPSA193.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.12
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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]-5,7-dihydropteridin-6-one with MolForge

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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]-5,7-dihydropteridin-6-one?
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]-5,7-dihydropteridin-6-one (CID 126581946) 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]-5,7-dihydropteridin-6-one.
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]-5,7-dihydropteridin-6-one?
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]-5,7-dihydropteridin-6-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)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]-5,7-dihydropteridin-6-one?
The InChIKey is ACPCVEMBZBLSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N12O4/c1-4-5-18-63-47-53-43(49)41-45(55-47)60(29-40(62)51-41)25-34-10-12-36-14-17-58(27-38(36)22-34)31(3)20-30(2)15-19-64-48-54-44(50)42-46(56-48)59(28-39(61)52-42)24-33-9-11-35-13-16-57(26-37(35)21-33)23-32-7-6-8-32/h9-12,21-22,30-32H,4-8,13-20,23-29H2,1-3H3,(H,51,62)(H,52,61)(H2,49,53,55)(H2,50,54,56).
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]-5,7-dihydropteridin-6-one?
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]-5,7-dihydropteridin-6-one has a molecular weight of 873.12 g/mol, XLogP of 5.93, 17 rotatable bonds, 4 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]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 126581946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).