4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one

C46H39N11O5S — CID 157078281

IUPAC4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1oc(=O)c2ccccc2c1-c1ccc(CN2CCOCC2)s1.O=c1oc(CNc2ncnc3nc[nH]c23)c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C25H24N6O3S.C21H15N5O2/c1-15(30-24-21-23(27-13-26-21)28-14-29-24)22-20(17-4-2-3-5-18(17)25(32)34-22)19-7-6-16(35-19)12-31-8-10-33-11-9-31;27-21-15-9-5-4-8-14(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/h2-7,13-15H,8-12H2,1H3,(H2,26,27,28,29,30);1-9,11-12H,10H2,(H2,22,23,24,25,26)
InChIKeyADFRMIBMKVRGET-UHFFFAOYSA-N
MW857.96 g/mol
LogP7.93
Rot. Bonds10

About 4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one

4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one (PubChem CID 157078281) has the molecular formula C46H39N11O5S and a molecular weight of 857.96 g/mol. Its IUPAC name is 4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one.

Molecular Properties

Compound Name4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one
PubChem CID157078281
Molecular FormulaC46H39N11O5S
Molecular Weight857.96 g/mol
Exact Mass857.29
IUPAC Name4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1oc(=O)c2ccccc2c1-c1ccc(CN2CCOCC2)s1.O=c1oc(CNc2ncnc3nc[nH]c23)c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C25H24N6O3S.C21H15N5O2/c1-15(30-24-21-23(27-13-26-21)28-14-29-24)22-20(17-4-2-3-5-18(17)25(32)34-22)19-7-6-16(35-19)12-31-8-10-33-11-9-31;27-21-15-9-5-4-8-14(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/h2-7,13-15H,8-12H2,1H3,(H2,26,27,28,29,30);1-9,11-12H,10H2,(H2,22,23,24,25,26)
InChIKeyADFRMIBMKVRGET-UHFFFAOYSA-N
XLogP7.93
TPSA205.87 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.96
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one?
The IUPAC name of 4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one (CID 157078281) is 4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one.
What is the SMILES notation for 4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one?
The canonical SMILES for 4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one is CC(Nc1ncnc2nc[nH]c12)c1oc(=O)c2ccccc2c1-c1ccc(CN2CCOCC2)s1.O=c1oc(CNc2ncnc3nc[nH]c23)c(-c2ccccc2)c2ccccc12.
What is the InChIKey of 4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one?
The InChIKey is ADFRMIBMKVRGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S.C21H15N5O2/c1-15(30-24-21-23(27-13-26-21)28-14-29-24)22-20(17-4-2-3-5-18(17)25(32)34-22)19-7-6-16(35-19)12-31-8-10-33-11-9-31;27-21-15-9-5-4-8-14(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/h2-7,13-15H,8-12H2,1H3,(H2,26,27,28,29,30);1-9,11-12H,10H2,(H2,22,23,24,25,26).
What are the key properties of 4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one?
4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one has a molecular weight of 857.96 g/mol, XLogP of 7.93, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-3-[1-(7H-purin-6-ylamino)ethyl]isochromen-1-one;4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one is sourced from PubChem (CID 157078281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).