4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one

C21H15N5O2 — CID 118131042

IUPAC4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one
SMILESO=c1oc(CNc2ncnc3nc[nH]c23)c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C21H15N5O2/c27-21-15-9-5-4-8-14(15)17(13-6-2-1-3-7-13)16(28-21)10-22-19-18-20(24-11-23-18)26-12-25-19/h1-9,11-12H,10H2,(H2,22,23,24,25,26)
InChIKeyCVXJPTOTAVVZQH-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.74
Rot. Bonds4

About 4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one

4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one (PubChem CID 118131042) has the molecular formula C21H15N5O2 and a molecular weight of 369.38 g/mol. Its IUPAC name is 4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one.

Molecular Properties

Compound Name4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one
PubChem CID118131042
Molecular FormulaC21H15N5O2
Molecular Weight369.38 g/mol
Exact Mass369.12
IUPAC Name4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one
SMILESO=c1oc(CNc2ncnc3nc[nH]c23)c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C21H15N5O2/c27-21-15-9-5-4-8-14(15)17(13-6-2-1-3-7-13)16(28-21)10-22-19-18-20(24-11-23-18)26-12-25-19/h1-9,11-12H,10H2,(H2,22,23,24,25,26)
InChIKeyCVXJPTOTAVVZQH-UHFFFAOYSA-N
XLogP3.74
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one
CID 58269314
4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one
CID 118131345
N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7H-purin-6-amine
CID 39840304
3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one
CID 66579107
2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid
CID 87748569
2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69242881
4-(6-methoxy-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one
CID 118131146
N-benzyl-7H-purin-6-amine;7H-purine
CID 70256184
N-[(2,6-difluorophenyl)methyl]-7H-purin-6-amine
CID 69240317
4-phenyl-N-(7H-purin-6-yl)benzenesulfonamide
CID 122531268
N-(furan-2-ylmethyl)-7H-purin-6-amine;propan-2-one
CID 141179189
N-(furan-2-ylmethyl)-7H-purin-6-amine;urea
CID 68661345

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one?
The IUPAC name of 4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one (CID 118131042) is 4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one.
What is the SMILES notation for 4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one?
The canonical SMILES for 4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one is O=c1oc(CNc2ncnc3nc[nH]c23)c(-c2ccccc2)c2ccccc12.
What is the InChIKey of 4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one?
The InChIKey is CVXJPTOTAVVZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2/c27-21-15-9-5-4-8-14(15)17(13-6-2-1-3-7-13)16(28-21)10-22-19-18-20(24-11-23-18)26-12-25-19/h1-9,11-12H,10H2,(H2,22,23,24,25,26).
What are the key properties of 4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one?
4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one has a molecular weight of 369.38 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one is sourced from PubChem (CID 118131042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).