1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine

C29H36ClN13O — CID 10100383

IUPAC1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine
SMILES[H]/N=C(\N)N(CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12)CCCN(CCn1cnc2c(N)ncnc21)/C(N)=N/[H]
InChIInChI=1S/C29H36ClN13O/c1-44-19-5-7-22-21(15-19)24(20-6-4-18(30)14-23(20)40-22)36-8-2-9-41(28(32)33)10-3-11-42(29(34)35)12-13-43-17-39-25-26(31)37-16-38-27(25)43/h4-7,14-17H,2-3,8-13H2,1H3,(H3,32,33)(H3,34,35)(H,36,40)(H2,31,37,38)
InChIKeyWCDUBMAKXVZYMA-UHFFFAOYSA-N
MW618.15 g/mol
LogP3.06
Rot. Bonds13

About 1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine

1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine (PubChem CID 10100383) has the molecular formula C29H36ClN13O and a molecular weight of 618.15 g/mol. Its IUPAC name is 1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine.

Molecular Properties

Compound Name1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine
PubChem CID10100383
Molecular FormulaC29H36ClN13O
Molecular Weight618.15 g/mol
Exact Mass617.29
IUPAC Name1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine
SMILES[H]/N=C(\N)N(CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12)CCCN(CCn1cnc2c(N)ncnc21)/C(N)=N/[H]
InChIInChI=1S/C29H36ClN13O/c1-44-19-5-7-22-21(15-19)24(20-6-4-18(30)14-23(20)40-22)36-8-2-9-41(28(32)33)10-3-11-42(29(34)35)12-13-43-17-39-25-26(31)37-16-38-27(25)43/h4-7,14-17H,2-3,8-13H2,1H3,(H3,32,33)(H3,34,35)(H,36,40)(H2,31,37,38)
InChIKeyWCDUBMAKXVZYMA-UHFFFAOYSA-N
XLogP3.06
TPSA209.99 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.15
LogP ≤ 53.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine?
The IUPAC name of 1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine (CID 10100383) is 1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine.
What is the SMILES notation for 1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine?
The canonical SMILES for 1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine is [H]/N=C(\N)N(CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12)CCCN(CCn1cnc2c(N)ncnc21)/C(N)=N/[H].
What is the InChIKey of 1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine?
The InChIKey is WCDUBMAKXVZYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN13O/c1-44-19-5-7-22-21(15-19)24(20-6-4-18(30)14-23(20)40-22)36-8-2-9-41(28(32)33)10-3-11-42(29(34)35)12-13-43-17-39-25-26(31)37-16-38-27(25)43/h4-7,14-17H,2-3,8-13H2,1H3,(H3,32,33)(H3,34,35)(H,36,40)(H2,31,37,38).
What are the key properties of 1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine?
1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine has a molecular weight of 618.15 g/mol, XLogP of 3.06, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-aminopurin-9-yl)ethyl]-1-[3-[carbamimidoyl-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propyl]guanidine is sourced from PubChem (CID 10100383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).