8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine

C20H22ClN7O — CID 66822497

IUPAC8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
SMILESCOCCN(C)c1nc2c(Cl)cccc2cc1C(C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C20H22ClN7O/c1-12(26-19-17-18(23-10-22-17)24-11-25-19)14-9-13-5-4-6-15(21)16(13)27-20(14)28(2)7-8-29-3/h4-6,9-12H,7-8H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyORCRYPKPVZQOFM-UHFFFAOYSA-N
MW411.90 g/mol
LogP3.81
Rot. Bonds7

About 8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine

8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine (PubChem CID 66822497) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is 8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine.

Molecular Properties

Compound Name8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
PubChem CID66822497
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
SMILESCOCCN(C)c1nc2c(Cl)cccc2cc1C(C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C20H22ClN7O/c1-12(26-19-17-18(23-10-22-17)24-11-25-19)14-9-13-5-4-6-15(21)16(13)27-20(14)28(2)7-8-29-3/h4-6,9-12H,7-8H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyORCRYPKPVZQOFM-UHFFFAOYSA-N
XLogP3.81
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine?
The IUPAC name of 8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine (CID 66822497) is 8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine.
What is the SMILES notation for 8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine?
The canonical SMILES for 8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine is COCCN(C)c1nc2c(Cl)cccc2cc1C(C)Nc1ncnc2nc[nH]c12.
What is the InChIKey of 8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine?
The InChIKey is ORCRYPKPVZQOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O/c1-12(26-19-17-18(23-10-22-17)24-11-25-19)14-9-13-5-4-6-15(21)16(13)27-20(14)28(2)7-8-29-3/h4-6,9-12H,7-8H2,1-3H3,(H2,22,23,24,25,26).
What are the key properties of 8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine?
8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine has a molecular weight of 411.90 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine is sourced from PubChem (CID 66822497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).