6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine

C42H29BrCl4N12 — CID 160688741

IUPAC6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine
SMILESBrc1ncnc2nc[nH]c12.Clc1ccc2nc(-c3ccccc3Cl)c(CNc3ncnc4nc[nH]c34)cc2c1.NCc1cc2cc(Cl)ccc2nc1-c1ccccc1Cl
InChIInChI=1S/C21H14Cl2N6.C16H12Cl2N2.C5H3BrN4/c22-14-5-6-17-12(8-14)7-13(18(29-17)15-3-1-2-4-16(15)23)9-24-20-19-21(26-10-25-19)28-11-27-20;17-12-5-6-15-10(8-12)7-11(9-19)16(20-15)13-3-1-2-4-14(13)18;6-4-3-5(9-1-7-3)10-2-8-4/h1-8,10-11H,9H2,(H2,24,25,26,27,28);1-8H,9,19H2;1-2H,(H,7,8,9,10)
InChIKeyRPCZOKONIDDVER-UHFFFAOYSA-N
MW923.49 g/mol
LogP11.27
Rot. Bonds6

About 6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine

6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine (PubChem CID 160688741) has the molecular formula C42H29BrCl4N12 and a molecular weight of 923.49 g/mol. Its IUPAC name is 6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine.

Molecular Properties

Compound Name6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine
PubChem CID160688741
Molecular FormulaC42H29BrCl4N12
Molecular Weight923.49 g/mol
Exact Mass920.06
IUPAC Name6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine
SMILESBrc1ncnc2nc[nH]c12.Clc1ccc2nc(-c3ccccc3Cl)c(CNc3ncnc4nc[nH]c34)cc2c1.NCc1cc2cc(Cl)ccc2nc1-c1ccccc1Cl
InChIInChI=1S/C21H14Cl2N6.C16H12Cl2N2.C5H3BrN4/c22-14-5-6-17-12(8-14)7-13(18(29-17)15-3-1-2-4-16(15)23)9-24-20-19-21(26-10-25-19)28-11-27-20;17-12-5-6-15-10(8-12)7-11(9-19)16(20-15)13-3-1-2-4-14(13)18;6-4-3-5(9-1-7-3)10-2-8-4/h1-8,10-11H,9H2,(H2,24,25,26,27,28);1-8H,9,19H2;1-2H,(H,7,8,9,10)
InChIKeyRPCZOKONIDDVER-UHFFFAOYSA-N
XLogP11.27
TPSA172.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.49
LogP ≤ 511.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine with MolForge

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Related Compounds

(8-chloro-2-phenylquinolin-3-yl)methanamine;N-[(8-chloro-2-phenylquinolin-3-yl)methyl]-7H-purin-6-amine
CID 159074469
N-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-7H-purin-6-amine
CID 25071910
N'-amino-2-[8-chloro-3-[(7H-purin-6-ylamino)methyl]quinolin-2-yl]benzenecarboximidamide
CID 145483334
4-chloro-2-[(7H-purin-6-ylamino)methyl]phenol;methanesulfonic acid
CID 175873135
N-[2-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 69046602
N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine
CID 69242166
5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69243386
4-amino-2-[(7H-purin-6-ylamino)methyl]phenol
CID 60874727
2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol
CID 69242422
2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69242881
N-[(1-pyridin-2-ylindolizin-2-yl)methyl]-7H-purin-6-amine
CID 118573001
2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid
CID 87748569

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine?
The IUPAC name of 6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine (CID 160688741) is 6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine.
What is the SMILES notation for 6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine?
The canonical SMILES for 6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine is Brc1ncnc2nc[nH]c12.Clc1ccc2nc(-c3ccccc3Cl)c(CNc3ncnc4nc[nH]c34)cc2c1.NCc1cc2cc(Cl)ccc2nc1-c1ccccc1Cl.
What is the InChIKey of 6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine?
The InChIKey is RPCZOKONIDDVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N6.C16H12Cl2N2.C5H3BrN4/c22-14-5-6-17-12(8-14)7-13(18(29-17)15-3-1-2-4-16(15)23)9-24-20-19-21(26-10-25-19)28-11-27-20;17-12-5-6-15-10(8-12)7-11(9-19)16(20-15)13-3-1-2-4-14(13)18;6-4-3-5(9-1-7-3)10-2-8-4/h1-8,10-11H,9H2,(H2,24,25,26,27,28);1-8H,9,19H2;1-2H,(H,7,8,9,10).
What are the key properties of 6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine?
6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine has a molecular weight of 923.49 g/mol, XLogP of 11.27, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7H-purine;[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methanamine;N-[[6-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine is sourced from PubChem (CID 160688741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).