3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine

C87H93BrCl2N26O3 — CID 157226082

IUPAC3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
SMILESCC(Br)c1cc2ccccc2nc1Cl.CC(Nc1ncnc2c1ncn2C1CCCCO1)c1cc2ccccc2nc1Cl.CC(Nc1ncnc2c1ncn2C1CCCCO1)c1cc2ccccc2nc1N1CCCC1.CC(Nc1ncnc2nc[nH]c12)c1cc2ccccc2nc1N1CCCC1.Nc1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C25H29N7O.C21H21ClN6O.C20H21N7.C11H9BrClN.C10H13N5O/c1-17(19-14-18-8-2-3-9-20(18)30-24(19)31-11-5-6-12-31)29-23-22-25(27-15-26-23)32(16-28-22)21-10-4-7-13-33-21;1-13(15-10-14-6-2-3-7-16(14)27-19(15)22)26-20-18-21(24-11-23-20)28(12-25-18)17-8-4-5-9-29-17;1-13(25-19-17-18(22-11-21-17)23-12-24-19)15-10-14-6-2-3-7-16(14)26-20(15)27-8-4-5-9-27;1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h2-3,8-9,14-17,21H,4-7,10-13H2,1H3,(H,26,27,29);2-3,6-7,10-13,17H,4-5,8-9H2,1H3,(H,23,24,26);2-3,6-7,10-13H,4-5,8-9H2,1H3,(H2,21,22,23,24,25);2-7H,1H3;5-7H,1-4H2,(H2,11,12,13)
InChIKeyATNZBABOLBCWNR-UHFFFAOYSA-N
MW1701.69 g/mol
LogP18.87
Rot. Bonds15

About 3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine

3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine (PubChem CID 157226082) has the molecular formula C87H93BrCl2N26O3 and a molecular weight of 1701.69 g/mol. Its IUPAC name is 3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine.

Molecular Properties

Compound Name3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
PubChem CID157226082
Molecular FormulaC87H93BrCl2N26O3
Molecular Weight1701.69 g/mol
Exact Mass1698.65
IUPAC Name3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
SMILESCC(Br)c1cc2ccccc2nc1Cl.CC(Nc1ncnc2c1ncn2C1CCCCO1)c1cc2ccccc2nc1Cl.CC(Nc1ncnc2c1ncn2C1CCCCO1)c1cc2ccccc2nc1N1CCCC1.CC(Nc1ncnc2nc[nH]c12)c1cc2ccccc2nc1N1CCCC1.Nc1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C25H29N7O.C21H21ClN6O.C20H21N7.C11H9BrClN.C10H13N5O/c1-17(19-14-18-8-2-3-9-20(18)30-24(19)31-11-5-6-12-31)29-23-22-25(27-15-26-23)32(16-28-22)21-10-4-7-13-33-21;1-13(15-10-14-6-2-3-7-16(14)27-19(15)22)26-20-18-21(24-11-23-20)28(12-25-18)17-8-4-5-9-29-17;1-13(25-19-17-18(22-11-21-17)23-12-24-19)15-10-14-6-2-3-7-16(14)26-20(15)27-8-4-5-9-27;1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h2-3,8-9,14-17,21H,4-7,10-13H2,1H3,(H,26,27,29);2-3,6-7,10-13,17H,4-5,8-9H2,1H3,(H,23,24,26);2-3,6-7,10-13H,4-5,8-9H2,1H3,(H2,21,22,23,24,25);2-7H,1H3;5-7H,1-4H2,(H2,11,12,13)
InChIKeyATNZBABOLBCWNR-UHFFFAOYSA-N
XLogP18.87
TPSA333.10 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001701.69
LogP ≤ 518.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine
CID 158354929
7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine
CID 159166076
6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine)
CID 161270472
7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine;7-[(4-ethylphenyl)methyl]-2-pentyl-7H-pyrrolo[3,2-d]pyrimidin-4-amine;2-pentyl-7H-purin-6-amine
CID 161606637
7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine
CID 161963882
7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine;2-N-pentyl-7H-purine-2,6-diamine
CID 163856394
6-bromo-7H-purine;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanamine;N-[(1S)-1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine;bis(N-[1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine)
CID 157359386
6-bromo-7H-purine;1-[2-(2-chlorophenyl)-7-fluoroquinolin-3-yl]ethanamine;N-[(1S)-1-[2-(2-chlorophenyl)-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[2-(2-chlorophenyl)-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine;bis(N-[1-[2-(2-chlorophenyl)-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine)
CID 157432176
9-(2-aminoethoxymethyl)purin-6-amine;9-(2-azidoethoxymethyl)purin-6-amine;9-(2-bromoethyl)carbazole;9-[2-(2-carbazol-9-ylethylamino)ethoxymethyl]purin-6-amine;1-chloro-2-(chloromethoxy)ethane;9-(2-chloroethoxymethyl)purin-6-amine;7H-purin-6-amine
CID 157442471
N-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]-7H-purin-6-amine;N-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-7H-purin-6-amine;N-[1-(2-phenylquinolin-3-yl)ethyl]-7H-purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]-1,4,5,7-tetrahydropurin-6-imine
CID 157497890
6-bromo-7H-purine;1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine;bis(N-[1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine)
CID 157547574
6-bromo-7H-purine;1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethanamine;N-[(1R)-1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine;bis(N-[1-[8-chloro-2-(2-methyl-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine);N-[(1S)-1-[8-chloro-2-(2-methyl-3-pyridinyl)-6H-quinolin-6-ylium-3-yl]ethyl]-7H-purin-6-amine
CID 157554485

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine?
The IUPAC name of 3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine (CID 157226082) is 3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine.
What is the SMILES notation for 3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine?
The canonical SMILES for 3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine is CC(Br)c1cc2ccccc2nc1Cl.CC(Nc1ncnc2c1ncn2C1CCCCO1)c1cc2ccccc2nc1Cl.CC(Nc1ncnc2c1ncn2C1CCCCO1)c1cc2ccccc2nc1N1CCCC1.CC(Nc1ncnc2nc[nH]c12)c1cc2ccccc2nc1N1CCCC1.Nc1ncnc2c1ncn2C1CCCCO1.
What is the InChIKey of 3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine?
The InChIKey is ATNZBABOLBCWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O.C21H21ClN6O.C20H21N7.C11H9BrClN.C10H13N5O/c1-17(19-14-18-8-2-3-9-20(18)30-24(19)31-11-5-6-12-31)29-23-22-25(27-15-26-23)32(16-28-22)21-10-4-7-13-33-21;1-13(15-10-14-6-2-3-7-16(14)27-19(15)22)26-20-18-21(24-11-23-20)28(12-25-18)17-8-4-5-9-29-17;1-13(25-19-17-18(22-11-21-17)23-12-24-19)15-10-14-6-2-3-7-16(14)26-20(15)27-8-4-5-9-27;1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h2-3,8-9,14-17,21H,4-7,10-13H2,1H3,(H,26,27,29);2-3,6-7,10-13,17H,4-5,8-9H2,1H3,(H,23,24,26);2-3,6-7,10-13H,4-5,8-9H2,1H3,(H2,21,22,23,24,25);2-7H,1H3;5-7H,1-4H2,(H2,11,12,13).
What are the key properties of 3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine?
3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine has a molecular weight of 1701.69 g/mol, XLogP of 18.87, 15 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-2-chloroquinoline;N-[1-(2-chloroquinolin-3-yl)ethyl]-9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)purin-6-amine;9-(oxan-2-yl)-N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]purin-6-amine;N-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]-7H-purin-6-amine is sourced from PubChem (CID 157226082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).