3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione

C54H72Cl2N16O6 — CID 87768911

IUPAC3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione
SMILESCCCn1c(=O)c2c(n(CCc3ccc(N)c(Cl)c3)c1=O)N(N1c3c(c(=O)n(CCC)c(=O)n3CCc3ccc(N)cc3Cl)N(CCN(CC)CCO)C1Cc1ccnnc1)C(Cc1ccnnc1)N2CCN(CC)CCO
InChIInChI=1S/C54H72Cl2N16O6/c1-5-19-69-51(75)47-49(67(53(69)77)21-15-37-9-12-44(58)43(56)31-37)71(45(32-38-13-17-59-61-35-38)65(47)25-23-63(7-3)27-29-73)72-46(33-39-14-18-60-62-36-39)66(26-24-64(8-4)28-30-74)48-50(72)68(54(78)70(20-6-2)52(48)76)22-16-40-10-11-41(57)34-42(40)55/h9-14,17-18,31,34-36,45-46,73-74H,5-8,15-16,19-30,32-33,57-58H2,1-4H3
InChIKeyBMCCASAFEWXONZ-UHFFFAOYSA-N
MW1112.18 g/mol
LogP3.32
Rot. Bonds27

About 3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione

3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione (PubChem CID 87768911) has the molecular formula C54H72Cl2N16O6 and a molecular weight of 1112.18 g/mol. Its IUPAC name is 3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione.

Molecular Properties

Compound Name3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione
PubChem CID87768911
Molecular FormulaC54H72Cl2N16O6
Molecular Weight1112.18 g/mol
Exact Mass1110.52
IUPAC Name3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione
SMILESCCCn1c(=O)c2c(n(CCc3ccc(N)c(Cl)c3)c1=O)N(N1c3c(c(=O)n(CCC)c(=O)n3CCc3ccc(N)cc3Cl)N(CCN(CC)CCO)C1Cc1ccnnc1)C(Cc1ccnnc1)N2CCN(CC)CCO
InChIInChI=1S/C54H72Cl2N16O6/c1-5-19-69-51(75)47-49(67(53(69)77)21-15-37-9-12-44(58)43(56)31-37)71(45(32-38-13-17-59-61-35-38)65(47)25-23-63(7-3)27-29-73)72-46(33-39-14-18-60-62-36-39)66(26-24-64(8-4)28-30-74)48-50(72)68(54(78)70(20-6-2)52(48)76)22-16-40-10-11-41(57)34-42(40)55/h9-14,17-18,31,34-36,45-46,73-74H,5-8,15-16,19-30,32-33,57-58H2,1-4H3
InChIKeyBMCCASAFEWXONZ-UHFFFAOYSA-N
XLogP3.32
TPSA251.50 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.18
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione?
The IUPAC name of 3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione (CID 87768911) is 3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione.
What is the SMILES notation for 3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione?
The canonical SMILES for 3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione is CCCn1c(=O)c2c(n(CCc3ccc(N)c(Cl)c3)c1=O)N(N1c3c(c(=O)n(CCC)c(=O)n3CCc3ccc(N)cc3Cl)N(CCN(CC)CCO)C1Cc1ccnnc1)C(Cc1ccnnc1)N2CCN(CC)CCO.
What is the InChIKey of 3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione?
The InChIKey is BMCCASAFEWXONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72Cl2N16O6/c1-5-19-69-51(75)47-49(67(53(69)77)21-15-37-9-12-44(58)43(56)31-37)71(45(32-38-13-17-59-61-35-38)65(47)25-23-63(7-3)27-29-73)72-46(33-39-14-18-60-62-36-39)66(26-24-64(8-4)28-30-74)48-50(72)68(54(78)70(20-6-2)52(48)76)22-16-40-10-11-41(57)34-42(40)55/h9-14,17-18,31,34-36,45-46,73-74H,5-8,15-16,19-30,32-33,57-58H2,1-4H3.
What are the key properties of 3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione?
3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione has a molecular weight of 1112.18 g/mol, XLogP of 3.32, 27 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-amino-3-chlorophenyl)ethyl]-9-[3-[2-(4-amino-2-chlorophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,6-dioxo-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purin-9-yl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-8H-purine-2,6-dione is sourced from PubChem (CID 87768911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).