2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone

C23H17ClN6O2 — CID 175666521

IUPAC2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2cnc3c(Nc4cnc5ccccc5c4)nc(Cl)nc32)cc1
InChIInChI=1S/C23H17ClN6O2/c1-32-17-8-6-14(7-9-17)19(31)12-30-13-26-20-21(28-23(24)29-22(20)30)27-16-10-15-4-2-3-5-18(15)25-11-16/h2-11,13H,12H2,1H3,(H,27,28,29)
InChIKeyMAVLDOXPVCXPFM-UHFFFAOYSA-N
MW444.88 g/mol
LogP4.66
Rot. Bonds6

About 2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone

2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 175666521) has the molecular formula C23H17ClN6O2 and a molecular weight of 444.88 g/mol. Its IUPAC name is 2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID175666521
Molecular FormulaC23H17ClN6O2
Molecular Weight444.88 g/mol
Exact Mass444.11
IUPAC Name2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2cnc3c(Nc4cnc5ccccc5c4)nc(Cl)nc32)cc1
InChIInChI=1S/C23H17ClN6O2/c1-32-17-8-6-14(7-9-17)19(31)12-30-13-26-20-21(28-23(24)29-22(20)30)27-16-10-15-4-2-3-5-18(15)25-11-16/h2-11,13H,12H2,1H3,(H,27,28,29)
InChIKeyMAVLDOXPVCXPFM-UHFFFAOYSA-N
XLogP4.66
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

N-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide
CID 4055067
4-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-benzamide
CID 9890357
1h-Benzimidazol-2-Yl(4-{[3-(Morpholin-4-Yl)pyrazin-2-Yl]oxy}phenyl)methanone
CID 46207938
1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59326903
1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59327006
Aminoimidazo[1,2-a]pyridine deriv. 16
CID 5330616
N-[2-(2-ethylanilino)-2-oxoethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzamide
CID 16318785
2-(4-ethoxyphenyl)-N-[3-(1-imidazolyl)propyl]-4-quinolinecarboxamide
CID 3728297
Methanone, (7-ethyl-5-methoxyimidazo[1,2-a]quinolin-2-yl)phenyl-
CID 10314568
(5-Methoxyimidazo[1,2-a]quinolin-2-yl)-phenylmethanone
CID 13055762
(5-Methoxy-7-methylimidazo[1,2-a]quinolin-2-yl)-phenylmethanone
CID 13055764
(7-Ethyl-5-methoxy-4-methylimidazo[1,2-a]quinolin-2-yl)-phenylmethanone
CID 13279132

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone (CID 175666521) is 2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)Cn2cnc3c(Nc4cnc5ccccc5c4)nc(Cl)nc32)cc1.
What is the InChIKey of 2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is MAVLDOXPVCXPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O2/c1-32-17-8-6-14(7-9-17)19(31)12-30-13-26-20-21(28-23(24)29-22(20)30)27-16-10-15-4-2-3-5-18(15)25-11-16/h2-11,13H,12H2,1H3,(H,27,28,29).
What are the key properties of 2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone?
2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 444.88 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(quinolin-3-ylamino)purin-9-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 175666521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).