CID 159855292

C42H39BBrN6O4 — CID 159855292

IUPAC—
SMILESCCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc2c(c1)CN=C2.CCc1c(-c2ccc(O)cc2)cnc(N)c1Br.O[B]Oc1ccc2c(c1)CN=C2
InChIInChI=1S/C21H19N3O.C13H13BrN2O.C8H7BNO2/c1-2-18-19(13-5-7-17(25)8-6-13)12-24-21(22)20(18)14-3-4-15-10-23-11-16(15)9-14;1-2-10-11(7-16-13(15)12(10)14)8-3-5-9(17)6-4-8;11-9-12-8-2-1-6-4-10-5-7(6)3-8/h3-10,12,25H,2,11H2,1H3,(H2,22,24);3-7,17H,2H2,1H3,(H2,15,16);1-4,11H,5H2
InChIKeyGPLAVMIGJQTDIL-UHFFFAOYSA-N
MW782.53 g/mol
LogP8.08
Rot. Bonds7

About CID 159855292

CID 159855292 (PubChem CID 159855292) has the molecular formula C42H39BBrN6O4 and a molecular weight of 782.53 g/mol.

Molecular Properties

Compound NameCID 159855292
PubChem CID159855292
Molecular FormulaC42H39BBrN6O4
Molecular Weight782.53 g/mol
Exact Mass781.23
IUPAC Name—
SMILESCCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc2c(c1)CN=C2.CCc1c(-c2ccc(O)cc2)cnc(N)c1Br.O[B]Oc1ccc2c(c1)CN=C2
InChIInChI=1S/C21H19N3O.C13H13BrN2O.C8H7BNO2/c1-2-18-19(13-5-7-17(25)8-6-13)12-24-21(22)20(18)14-3-4-15-10-23-11-16(15)9-14;1-2-10-11(7-16-13(15)12(10)14)8-3-5-9(17)6-4-8;11-9-12-8-2-1-6-4-10-5-7(6)3-8/h3-10,12,25H,2,11H2,1H3,(H2,22,24);3-7,17H,2H2,1H3,(H2,15,16);1-4,11H,5H2
InChIKeyGPLAVMIGJQTDIL-UHFFFAOYSA-N
XLogP8.08
TPSA172.46 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.53
LogP ≤ 58.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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4-[2-amino-4-ethyl-5-(4-methylphenyl)-3-pyridinyl]phenol
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5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonitrile
CID 122531716
N-[3-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenyl]methanesulfonamide
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5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-2-hydroxybenzonitrile
CID 122531732
tert-butyl N-[2-[4-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethyl]carbamate
CID 166554986
4-[2-amino-5-[3-[(dimethylamino)methyl]phenyl]-4-ethyl-3-pyridinyl]phenol
CID 122531736
6-methoxy-1H-isoindole
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4-[6-amino-5-(4-hydroxyphenyl)-4-methoxy-3-pyridinyl]phenol
CID 122531757
5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyridine-2-carboxamide
CID 166555800
2-[2-(2-aminoethoxy)ethoxy]-N-[2-[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]indazol-1-yl]ethyl]acetamide
CID 167271418

Frequently Asked Questions

What is the IUPAC name of CID 159855292?
The IUPAC name of CID 159855292 (CID 159855292) is not available.
What is the SMILES notation for CID 159855292?
The canonical SMILES for CID 159855292 is CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc2c(c1)CN=C2.CCc1c(-c2ccc(O)cc2)cnc(N)c1Br.O[B]Oc1ccc2c(c1)CN=C2.
What is the InChIKey of CID 159855292?
The InChIKey is GPLAVMIGJQTDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O.C13H13BrN2O.C8H7BNO2/c1-2-18-19(13-5-7-17(25)8-6-13)12-24-21(22)20(18)14-3-4-15-10-23-11-16(15)9-14;1-2-10-11(7-16-13(15)12(10)14)8-3-5-9(17)6-4-8;11-9-12-8-2-1-6-4-10-5-7(6)3-8/h3-10,12,25H,2,11H2,1H3,(H2,22,24);3-7,17H,2H2,1H3,(H2,15,16);1-4,11H,5H2.
What are the key properties of CID 159855292?
CID 159855292 has a molecular weight of 782.53 g/mol, XLogP of 8.08, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159855292 is sourced from PubChem (CID 159855292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).