6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one

C37H31N7O5S — CID 171037583

IUPAC6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one
SMILESCCc1cc(-c2nc(N)ncc2-c2nc(C)cs2)c(O)c(Cc2cnc(N)nc2-c2cc3c(-c4ccccc4)cc(=O)oc3c(C)c2O)c1O
InChIInChI=1S/C37H31N7O5S/c1-4-19-10-24(30-27(15-41-37(39)44-30)35-42-17(2)16-50-35)33(48)26(32(19)47)11-21-14-40-36(38)43-29(21)25-12-23-22(20-8-6-5-7-9-20)13-28(45)49-34(23)18(3)31(25)46/h5-10,12-16,46-48H,4,11H2,1-3H3,(H2,38,40,43)(H2,39,41,44)
InChIKeyCHZXNXYXRMSAPC-UHFFFAOYSA-N
MW685.77 g/mol
LogP6.55
Rot. Bonds7

About 6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one

6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one (PubChem CID 171037583) has the molecular formula C37H31N7O5S and a molecular weight of 685.77 g/mol. Its IUPAC name is 6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one.

Molecular Properties

Compound Name6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one
PubChem CID171037583
Molecular FormulaC37H31N7O5S
Molecular Weight685.77 g/mol
Exact Mass685.21
IUPAC Name6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one
SMILESCCc1cc(-c2nc(N)ncc2-c2nc(C)cs2)c(O)c(Cc2cnc(N)nc2-c2cc3c(-c4ccccc4)cc(=O)oc3c(C)c2O)c1O
InChIInChI=1S/C37H31N7O5S/c1-4-19-10-24(30-27(15-41-37(39)44-30)35-42-17(2)16-50-35)33(48)26(32(19)47)11-21-14-40-36(38)43-29(21)25-12-23-22(20-8-6-5-7-9-20)13-28(45)49-34(23)18(3)31(25)46/h5-10,12-16,46-48H,4,11H2,1-3H3,(H2,38,40,43)(H2,39,41,44)
InChIKeyCHZXNXYXRMSAPC-UHFFFAOYSA-N
XLogP6.55
TPSA207.39 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.77
LogP ≤ 56.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one with MolForge

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Related Compounds

2-Amino-4-(2-hydroxy-4-methoxyphenyl)-5-(2-methyl-4-thiazolyl)pyrimidine
CID 721859
2-(2-Amino-5-(2-methylthiazol-4-yl)pyrimidin-4-yl)-5-methoxy-4-propylphenol
CID 1068819
2-(2-Amino-5-(2-methylthiazol-4-yl)pyrimidin-4-yl)-4-ethyl-5-methoxyphenol
CID 4664162
5-Methoxy-2-(5-(2-methylthiazol-4-yl)pyrimidin-4-yl)phenol
CID 657979
5-Methoxy-2-[2-methyl-5-(2-methyl-thiazol-4-yl)-pyrimidin-4-yl]-phenol
CID 767612
2-[6-(4-Hydroxyphenyl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-5-methoxy-4-(3-methylbut-2-enyl)phenol
CID 177658565
2-(2-Amino-5-(1,3-thiazol-4-yl)pyrimidin-4-yl)-5-methoxyphenol
CID 725567
2-(2-Amino-5-(thiazol-4-yl)pyrimidin-4-yl)-4-ethyl-5-methoxyphenol
CID 947376
5-Methoxy-2-[2-(pyrido[2,3-d]pyrimidin-4-ylamino)-1,3-thiazol-4-yl]phenol
CID 91646162
[4-[2-Ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate
CID 67336123
2-[2-Ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-methoxyphenol;2,2,2-trifluoroacetic acid
CID 136397787
2-[2-Ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-methoxyphenol
CID 136397788

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one?
The IUPAC name of 6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one (CID 171037583) is 6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one.
What is the SMILES notation for 6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one?
The canonical SMILES for 6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one is CCc1cc(-c2nc(N)ncc2-c2nc(C)cs2)c(O)c(Cc2cnc(N)nc2-c2cc3c(-c4ccccc4)cc(=O)oc3c(C)c2O)c1O.
What is the InChIKey of 6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one?
The InChIKey is CHZXNXYXRMSAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N7O5S/c1-4-19-10-24(30-27(15-41-37(39)44-30)35-42-17(2)16-50-35)33(48)26(32(19)47)11-21-14-40-36(38)43-29(21)25-12-23-22(20-8-6-5-7-9-20)13-28(45)49-34(23)18(3)31(25)46/h5-10,12-16,46-48H,4,11H2,1-3H3,(H2,38,40,43)(H2,39,41,44).
What are the key properties of 6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one?
6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one has a molecular weight of 685.77 g/mol, XLogP of 6.55, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[[3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]-5-ethyl-2,6-dihydroxyphenyl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one is sourced from PubChem (CID 171037583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).