CID 87785661

C27H24AsClN7 — CID 87785661

IUPAC—
SMILESClc1cc2ccc(-c3ccccn3)nc2cc1-c1[nH]nc2ncnc([As]C3CC(CN4CCC4)C3)c12
InChIInChI=1S/C27H24AsClN7/c29-20-12-17-5-6-22(21-4-1-2-7-30-21)33-23(17)13-19(20)25-24-26(31-15-32-27(24)35-34-25)28-18-10-16(11-18)14-36-8-3-9-36/h1-2,4-7,12-13,15-16,18H,3,8-11,14H2,(H,31,32,34,35)
InChIKeyAJYSWQKERVGAFN-UHFFFAOYSA-N
MW556.91 g/mol
LogP4.52
Rot. Bonds6

About CID 87785661

CID 87785661 (PubChem CID 87785661) has the molecular formula C27H24AsClN7 and a molecular weight of 556.91 g/mol.

Molecular Properties

Compound NameCID 87785661
PubChem CID87785661
Molecular FormulaC27H24AsClN7
Molecular Weight556.91 g/mol
Exact Mass556.10
IUPAC Name—
SMILESClc1cc2ccc(-c3ccccn3)nc2cc1-c1[nH]nc2ncnc([As]C3CC(CN4CCC4)C3)c12
InChIInChI=1S/C27H24AsClN7/c29-20-12-17-5-6-22(21-4-1-2-7-30-21)33-23(17)13-19(20)25-24-26(31-15-32-27(24)35-34-25)28-18-10-16(11-18)14-36-8-3-9-36/h1-2,4-7,12-13,15-16,18H,3,8-11,14H2,(H,31,32,34,35)
InChIKeyAJYSWQKERVGAFN-UHFFFAOYSA-N
XLogP4.52
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.91
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
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CID 87785660
CID 87785660
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-(2-pyridin-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-4-amine
CID 66677017
[4-[5-(6-chloro-2-pyridin-2-ylquinolin-7-yl)-4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanamine
CID 69328063
2-pyridin-2-yl-6-pyrrolidin-1-ylquinoline
CID 11854252
7-[3-[(dimethylamino)methyl]cyclobutyl]-5-(2-pyridin-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 66676822
3-[3-(azetidin-1-ylmethyl)cyclobutyl]-N-methyl-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
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3,8-dipyridin-2-yl-4,7-phenanthroline
CID 91243626
5-benzyl-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 122663123
propane;2-pyridin-2-ylpyridine
CID 158168510
2-(3,5-dipyridin-3-ylphenyl)-7-(2-pyridin-2-ylquinolin-7-yl)quinoline
CID 164780643
iridium(3+);bis(2-pyridin-2-ylquinoline)
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Frequently Asked Questions

What is the IUPAC name of CID 87785661?
The IUPAC name of CID 87785661 (CID 87785661) is not available.
What is the SMILES notation for CID 87785661?
The canonical SMILES for CID 87785661 is Clc1cc2ccc(-c3ccccn3)nc2cc1-c1[nH]nc2ncnc([As]C3CC(CN4CCC4)C3)c12.
What is the InChIKey of CID 87785661?
The InChIKey is AJYSWQKERVGAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24AsClN7/c29-20-12-17-5-6-22(21-4-1-2-7-30-21)33-23(17)13-19(20)25-24-26(31-15-32-27(24)35-34-25)28-18-10-16(11-18)14-36-8-3-9-36/h1-2,4-7,12-13,15-16,18H,3,8-11,14H2,(H,31,32,34,35).
What are the key properties of CID 87785661?
CID 87785661 has a molecular weight of 556.91 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87785661 is sourced from PubChem (CID 87785661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).