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

C32H21Cl3I2N8 — CID 158131366

IUPAC3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]quinoline;5-iodo-7H-pyrrolo[2,3-d]pyrimidine
SMILESClCc1ccc2ncc(Cl)cc2c1.Clc1cnc2ccc(Cn3cc(I)c4cncnc43)cc2c1.Ic1c[nH]c2ncncc12
InChIInChI=1S/C16H10ClIN4.C10H7Cl2N.C6H4IN3/c17-12-4-11-3-10(1-2-15(11)20-5-12)7-22-8-14(18)13-6-19-9-21-16(13)22;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;7-5-2-9-6-4(5)1-8-3-10-6/h1-6,8-9H,7H2;1-4,6H,5H2;1-3H,(H,8,9,10)
InChIKeyFSUUSMXKEBPXOY-UHFFFAOYSA-N
MW877.74 g/mol
LogP9.48
Rot. Bonds3

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

3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]quinoline;5-iodo-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 158131366) has the molecular formula C32H21Cl3I2N8 and a molecular weight of 877.74 g/mol. Its IUPAC name is 3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]quinoline;5-iodo-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]quinoline;5-iodo-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID158131366
Molecular FormulaC32H21Cl3I2N8
Molecular Weight877.74 g/mol
Exact Mass875.90
IUPAC Name3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]quinoline;5-iodo-7H-pyrrolo[2,3-d]pyrimidine
SMILESClCc1ccc2ncc(Cl)cc2c1.Clc1cnc2ccc(Cn3cc(I)c4cncnc43)cc2c1.Ic1c[nH]c2ncncc12
InChIInChI=1S/C16H10ClIN4.C10H7Cl2N.C6H4IN3/c17-12-4-11-3-10(1-2-15(11)20-5-12)7-22-8-14(18)13-6-19-9-21-16(13)22;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;7-5-2-9-6-4(5)1-8-3-10-6/h1-6,8-9H,7H2;1-4,6H,5H2;1-3H,(H,8,9,10)
InChIKeyFSUUSMXKEBPXOY-UHFFFAOYSA-N
XLogP9.48
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.74
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N2-methyl-N4-(pyrimidin-2-ylmethyl)-5-(quinolin-6-yl)-7H-pyrrolo(2,3-d)pyrimidine-2,4-diamine
CID 133082038
4-chloro-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 72195337
N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 154655048
N-(1-methylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-amine
CID 135145499
4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline
CID 135145539
8-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinoline;hydrochloride
CID 135146028
6-[2-[3-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]ethyl]-N-methylquinolin-2-amine
CID 166039029
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-6-methylindolo[2,3-b]quinolin-11-amine
CID 70684228
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-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine
CID 175604588

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]quinoline;5-iodo-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]quinoline;5-iodo-7H-pyrrolo[2,3-d]pyrimidine (CID 158131366) is 3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]quinoline;5-iodo-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]quinoline;5-iodo-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]quinoline;5-iodo-7H-pyrrolo[2,3-d]pyrimidine is ClCc1ccc2ncc(Cl)cc2c1.Clc1cnc2ccc(Cn3cc(I)c4cncnc43)cc2c1.Ic1c[nH]c2ncncc12.
What is the InChIKey of 3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]quinoline;5-iodo-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is FSUUSMXKEBPXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClIN4.C10H7Cl2N.C6H4IN3/c17-12-4-11-3-10(1-2-15(11)20-5-12)7-22-8-14(18)13-6-19-9-21-16(13)22;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;7-5-2-9-6-4(5)1-8-3-10-6/h1-6,8-9H,7H2;1-4,6H,5H2;1-3H,(H,8,9,10).
What are the key properties of 3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]quinoline;5-iodo-7H-pyrrolo[2,3-d]pyrimidine?
3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]quinoline;5-iodo-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 877.74 g/mol, XLogP of 9.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]quinoline;5-iodo-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 158131366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).