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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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).