CID 87785660

C27H23AsClN7 — CID 87785660

IUPAC—
SMILESClc1cc2ccc(-c3ccccn3)nc2cc1-c1nn(C2CC(CN3CCC3)C2)c2ncnc([As])c12
InChIInChI=1S/C27H23AsClN7/c28-26-24-25(34-36(27(24)32-15-31-26)18-10-16(11-18)14-35-8-3-9-35)19-13-23-17(12-20(19)29)5-6-22(33-23)21-4-1-2-7-30-21/h1-2,4-7,12-13,15-16,18H,3,8-11,14H2
InChIKeyKGOWQWULSQLHOE-UHFFFAOYSA-N
MW555.91 g/mol
LogP4.21
Rot. Bonds5

About CID 87785660

CID 87785660 (PubChem CID 87785660) has the molecular formula C27H23AsClN7 and a molecular weight of 555.91 g/mol.

Molecular Properties

Compound NameCID 87785660
PubChem CID87785660
Molecular FormulaC27H23AsClN7
Molecular Weight555.91 g/mol
Exact Mass555.09
IUPAC Name—
SMILESClc1cc2ccc(-c3ccccn3)nc2cc1-c1nn(C2CC(CN3CCC3)C2)c2ncnc([As])c12
InChIInChI=1S/C27H23AsClN7/c28-26-24-25(34-36(27(24)32-15-31-26)18-10-16(11-18)14-35-8-3-9-35)19-13-23-17(12-20(19)29)5-6-22(33-23)21-4-1-2-7-30-21/h1-2,4-7,12-13,15-16,18H,3,8-11,14H2
InChIKeyKGOWQWULSQLHOE-UHFFFAOYSA-N
XLogP4.21
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.91
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 87785661
CID 87785661
[4-[5-(6-chloro-2-pyridin-2-ylquinolin-7-yl)-4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanamine
CID 69328063
3-(6-chloro-2-pyridin-2-ylquinolin-7-yl)-1-(cyclobutadienyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 66676502
N-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 69327504
4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide
CID 66676850
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
carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine
CID 130332111
1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 66676261
4-[4-amino-3-(2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 90825625
7-[3-[(dimethylamino)methyl]cyclobutyl]-5-(2-pyridin-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 66676822
2-pyridin-2-yl-6-pyrrolidin-1-ylquinoline
CID 11854252
3-[3-(azetidin-1-ylmethyl)cyclobutyl]-N-methyl-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 143701228

Frequently Asked Questions

What is the IUPAC name of CID 87785660?
The IUPAC name of CID 87785660 (CID 87785660) is not available.
What is the SMILES notation for CID 87785660?
The canonical SMILES for CID 87785660 is Clc1cc2ccc(-c3ccccn3)nc2cc1-c1nn(C2CC(CN3CCC3)C2)c2ncnc([As])c12.
What is the InChIKey of CID 87785660?
The InChIKey is KGOWQWULSQLHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23AsClN7/c28-26-24-25(34-36(27(24)32-15-31-26)18-10-16(11-18)14-35-8-3-9-35)19-13-23-17(12-20(19)29)5-6-22(33-23)21-4-1-2-7-30-21/h1-2,4-7,12-13,15-16,18H,3,8-11,14H2.
What are the key properties of CID 87785660?
CID 87785660 has a molecular weight of 555.91 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87785660 is sourced from PubChem (CID 87785660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).