3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile

C34H19Cl3I2N10 — CID 159826716

IUPAC3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
SMILESClCc1ccc2ncc(Cl)cc2c1.N#Cc1ncnc2[nH]cc(I)c12.N#Cc1ncnc2c1c(I)cn2Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C17H9ClIN5.C10H7Cl2N.C7H3IN4/c18-12-4-11-3-10(1-2-14(11)21-6-12)7-24-8-13(19)16-15(5-20)22-9-23-17(16)24;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;8-4-2-10-7-6(4)5(1-9)11-3-12-7/h1-4,6,8-9H,7H2;1-4,6H,5H2;2-3H,(H,10,11,12)
InChIKeyNMXVRDJZOCTPKA-UHFFFAOYSA-N
MW927.76 g/mol
LogP9.22
Rot. Bonds3

About 3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile

3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile (PubChem CID 159826716) has the molecular formula C34H19Cl3I2N10 and a molecular weight of 927.76 g/mol. Its IUPAC name is 3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
PubChem CID159826716
Molecular FormulaC34H19Cl3I2N10
Molecular Weight927.76 g/mol
Exact Mass925.89
IUPAC Name3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
SMILESClCc1ccc2ncc(Cl)cc2c1.N#Cc1ncnc2[nH]cc(I)c12.N#Cc1ncnc2c1c(I)cn2Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C17H9ClIN5.C10H7Cl2N.C7H3IN4/c18-12-4-11-3-10(1-2-14(11)21-6-12)7-24-8-13(19)16-15(5-20)22-9-23-17(16)24;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;8-4-2-10-7-6(4)5(1-9)11-3-12-7/h1-4,6,8-9H,7H2;1-4,6H,5H2;2-3H,(H,10,11,12)
InChIKeyNMXVRDJZOCTPKA-UHFFFAOYSA-N
XLogP9.22
TPSA145.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.76
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile
CID 168275289
4-[(1-methylpiperidin-4-yl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline-3-carbonitrile
CID 135145803
N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[(3-chloroquinolin-6-yl)methyl]-7H-purin-6-amine
CID 124183501
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-chloroquinolin-6-yl)methyl]-7H-purin-6-amine
CID 124183539
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine
CID 124184073
N-[(1R)-1-(3-chlorophenyl)ethyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine
CID 175604598
N-(2,4-dichlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine
CID 175604614
N-(3-chlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine
CID 121427546
4-(6-chloro-2,3-dihydroindol-1-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazoline
CID 155816469
N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-[(3-chloroquinolin-6-yl)-difluoromethyl]-7H-purin-6-amine
CID 124183907
N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine
CID 124183942
N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-8-[(3-chloroquinolin-6-yl)-fluoromethyl]-7H-purin-6-amine
CID 124184054

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The IUPAC name of 3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile (CID 159826716) is 3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile is ClCc1ccc2ncc(Cl)cc2c1.N#Cc1ncnc2[nH]cc(I)c12.N#Cc1ncnc2c1c(I)cn2Cc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of 3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The InChIKey is NMXVRDJZOCTPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClIN5.C10H7Cl2N.C7H3IN4/c18-12-4-11-3-10(1-2-14(11)21-6-12)7-24-8-13(19)16-15(5-20)22-9-23-17(16)24;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;8-4-2-10-7-6(4)5(1-9)11-3-12-7/h1-4,6,8-9H,7H2;1-4,6H,5H2;2-3H,(H,10,11,12).
What are the key properties of 3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile has a molecular weight of 927.76 g/mol, XLogP of 9.22, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 159826716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).