CID 87926427

C24H34AsClN6O — CID 87926427

IUPAC—
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCCCC3[As])n2)cc1Cl
InChIInChI=1S/C24H34AsClN6O/c1-32(20-12-8-7-11-18(20)25)24-30-22(27-16-9-5-3-4-6-10-16)29-23(31-24)28-17-13-14-21(33-2)19(26)15-17/h13-16,18,20H,3-12H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyCJLJZOHSUNFOML-UHFFFAOYSA-N
MW532.95 g/mol
LogP5.75
Rot. Bonds7

About CID 87926427

CID 87926427 (PubChem CID 87926427) has the molecular formula C24H34AsClN6O and a molecular weight of 532.95 g/mol.

Molecular Properties

Compound NameCID 87926427
PubChem CID87926427
Molecular FormulaC24H34AsClN6O
Molecular Weight532.95 g/mol
Exact Mass532.17
IUPAC Name—
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCCCC3[As])n2)cc1Cl
InChIInChI=1S/C24H34AsClN6O/c1-32(20-12-8-7-11-18(20)25)24-30-22(27-16-9-5-3-4-6-10-16)29-23(31-24)28-17-13-14-21(33-2)19(26)15-17/h13-16,18,20H,3-12H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyCJLJZOHSUNFOML-UHFFFAOYSA-N
XLogP5.75
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.95
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-methoxyphenyl)-4-N-cycloheptyl-2-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 10322649
4-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-methylamino]cyclohexan-1-ol
CID 10096488
6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane
CID 142875975
6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-methyl-1,3,5-triazine-2,4-diamine
CID 157445114
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine;ethane
CID 143126772
6-N-[3-chloro-4-(methoxymethoxy)phenyl]-2-N-cycloheptyl-2-N-methyl-4-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
CID 91301660
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 11397006
4-N-(3-chloro-4-methoxyphenyl)-2-N-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 112910612
4-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane
CID 159088516
tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate
CID 11627558
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[(2-ethylpyrrolidin-2-yl)methoxy]-1,3,5-triazine-2,4-diamine
CID 91309250
4-N-cycloheptyl-6-N-(4-methoxy-3-nitrophenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
CID 10413054

Frequently Asked Questions

What is the IUPAC name of CID 87926427?
The IUPAC name of CID 87926427 (CID 87926427) is not available.
What is the SMILES notation for CID 87926427?
The canonical SMILES for CID 87926427 is COc1ccc(Nc2nc(NC3CCCCCC3)nc(N(C)C3CCCCC3[As])n2)cc1Cl.
What is the InChIKey of CID 87926427?
The InChIKey is CJLJZOHSUNFOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34AsClN6O/c1-32(20-12-8-7-11-18(20)25)24-30-22(27-16-9-5-3-4-6-10-16)29-23(31-24)28-17-13-14-21(33-2)19(26)15-17/h13-16,18,20H,3-12H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of CID 87926427?
CID 87926427 has a molecular weight of 532.95 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87926427 is sourced from PubChem (CID 87926427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).