4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one

C22H18N6O3 — CID 118131146

IUPAC4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one
SMILESCOc1ccc(-c2c(C(C)Nc3ncnc4nc[nH]c34)oc(=O)c3ccccc23)cn1
InChIInChI=1S/C22H18N6O3/c1-12(28-21-18-20(25-10-24-18)26-11-27-21)19-17(13-7-8-16(30-2)23-9-13)14-5-3-4-6-15(14)22(29)31-19/h3-12H,1-2H3,(H2,24,25,26,27,28)
InChIKeyUXKSSIMSESLAFG-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.70
Rot. Bonds5

About 4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one

4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one (PubChem CID 118131146) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one.

Molecular Properties

Compound Name4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one
PubChem CID118131146
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Name4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one
SMILESCOc1ccc(-c2c(C(C)Nc3ncnc4nc[nH]c34)oc(=O)c3ccccc23)cn1
InChIInChI=1S/C22H18N6O3/c1-12(28-21-18-20(25-10-24-18)26-11-27-21)19-17(13-7-8-16(30-2)23-9-13)14-5-3-4-6-15(14)22(29)31-19/h3-12H,1-2H3,(H2,24,25,26,27,28)
InChIKeyUXKSSIMSESLAFG-UHFFFAOYSA-N
XLogP3.70
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one
CID 118131345
6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one
CID 53235314
4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one
CID 123136009
N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one
CID 118131042
5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one
CID 89154248
4-amino-6-[1-[1-oxo-4-(1H-pyrazol-4-yl)isochromen-3-yl]ethylamino]pyrimidine-5-carbonitrile;hydrochloride
CID 118131355
2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
CID 136602511
4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one
CID 118131235
3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one;hydrobromide
CID 168966366
N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide
CID 88536177
N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536221

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one?
The IUPAC name of 4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one (CID 118131146) is 4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one.
What is the SMILES notation for 4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one?
The canonical SMILES for 4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one is COc1ccc(-c2c(C(C)Nc3ncnc4nc[nH]c34)oc(=O)c3ccccc23)cn1.
What is the InChIKey of 4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one?
The InChIKey is UXKSSIMSESLAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-12(28-21-18-20(25-10-24-18)26-11-27-21)19-17(13-7-8-16(30-2)23-9-13)14-5-3-4-6-15(14)22(29)31-19/h3-12H,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one?
4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one has a molecular weight of 414.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one is sourced from PubChem (CID 118131146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).