4-[1-[4-[[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl]ethyl]-2-[[2-butoxy-6-oxo-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropteridin-4-yl]amino]benzonitrile

C67H84N18O6 — CID 134382320

About 4-[1-[4-[[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl]ethyl]-2-[[2-butoxy-6-oxo-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropteridin-4-yl]amino]benzonitrile

4-[1-[4-[[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl]ethyl]-2-[[2-butoxy-6-oxo-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropteridin-4-yl]amino]benzonitrile (PubChem CID 134382320) has the molecular formula C67H84N18O6 and a molecular weight of 1237.53 g/mol. Its IUPAC name is 4-[1-[4-[[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl]ethyl]-2-[[2-butoxy-6-oxo-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropteridin-4-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-[4-[[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl]ethyl]-2-[[2-butoxy-6-oxo-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropteridin-4-yl]amino]benzonitrile
• PubChem CID: 134382320
• Molecular Formula: C67H84N18O6
• Molecular Weight: 1237.53 g/mol
• Exact Mass: 1236.68
• IUPAC Name: 4-[1-[4-[[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl]ethyl]-2-[[2-butoxy-6-oxo-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropteridin-4-yl]amino]benzonitrile
• SMILES: CCCCOc1nc(N)c2c(n1)N(Cc1cc3c(cc1Nc1nc(OCCCC)nc4c1NC(=O)CN4C(C)c1ccc(C#N)c(Nc4nc(OCCCC)nc5c4NC(=O)CN5C(C)c4cccc(CN5CCCC5)c4)c1)CCN(CC1CCC1)C3)CC(=O)N2
• InChI: InChI=1S/C67H84N18O6/c1-6-9-26-89-65-75-59(69)56-62(78-65)83(38-53(86)72-56)37-50-30-49-36-82(34-43-16-14-17-43)25-22-47(49)32-52(50)71-61-58-64(80-67(77-61)91-28-11-8-3)85(40-55(88)74-58)42(5)46-20-21-48(33-68)51(31-46)70-60-57-63(79-66(76-60)90-27-10-7-2)84(39-54(87)73-57)41(4)45-19-15-18-44(29-45)35-81-23-12-13-24-81/h15,18-21,29-32,41-43H,6-14,16-17,22-28,34-40H2,1-5H3,(H,72,86)(H,73,87)(H,74,88)(H2,69,75,78)(H,70,76,79)(H,71,77,80)
• InChIKey: RRWZBWWHQYXIDY-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 282.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1237.53
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl]ethyl]-2-[[2-butoxy-6-oxo-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropteridin-4-yl]amino]benzonitrile?

The IUPAC name of 4-[1-[4-[[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl]ethyl]-2-[[2-butoxy-6-oxo-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropteridin-4-yl]amino]benzonitrile (CID 134382320) is 4-[1-[4-[[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl]ethyl]-2-[[2-butoxy-6-oxo-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropteridin-4-yl]amino]benzonitrile.

What is the SMILES notation for 4-[1-[4-[[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl]ethyl]-2-[[2-butoxy-6-oxo-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropteridin-4-yl]amino]benzonitrile?

The canonical SMILES for 4-[1-[4-[[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl]ethyl]-2-[[2-butoxy-6-oxo-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropteridin-4-yl]amino]benzonitrile is CCCCOc1nc(N)c2c(n1)N(Cc1cc3c(cc1Nc1nc(OCCCC)nc4c1NC(=O)CN4C(C)c1ccc(C#N)c(Nc4nc(OCCCC)nc5c4NC(=O)CN5C(C)c4cccc(CN5CCCC5)c4)c1)CCN(CC1CCC1)C3)CC(=O)N2.

What is the InChIKey of 4-[1-[4-[[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl]ethyl]-2-[[2-butoxy-6-oxo-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropteridin-4-yl]amino]benzonitrile?

The InChIKey is RRWZBWWHQYXIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H84N18O6/c1-6-9-26-89-65-75-59(69)56-62(78-65)83(38-53(86)72-56)37-50-30-49-36-82(34-43-16-14-17-43)25-22-47(49)32-52(50)71-61-58-64(80-67(77-61)91-28-11-8-3)85(40-55(88)74-58)42(5)46-20-21-48(33-68)51(31-46)70-60-57-63(79-66(76-60)90-27-10-7-2)84(39-54(87)73-57)41(4)45-19-15-18-44(29-45)35-81-23-12-13-24-81/h15,18-21,29-32,41-43H,6-14,16-17,22-28,34-40H2,1-5H3,(H,72,86)(H,73,87)(H,74,88)(H2,69,75,78)(H,70,76,79)(H,71,77,80).

What are the key properties of 4-[1-[4-[[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl]ethyl]-2-[[2-butoxy-6-oxo-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropteridin-4-yl]amino]benzonitrile?

4-[1-[4-[[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl]ethyl]-2-[[2-butoxy-6-oxo-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropteridin-4-yl]amino]benzonitrile has a molecular weight of 1237.53 g/mol, XLogP of 10.29, 26 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[[7-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl]ethyl]-2-[[2-butoxy-6-oxo-8-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-5,7-dihydropteridin-4-yl]amino]benzonitrile is sourced from PubChem (CID 134382320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).