5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one

C37H31F2N9O4S — CID 118165930

IUPAC5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one
SMILESO=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1cn2cccnc2n1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1cn2ccsc2n1
InChIInChI=1S/C19H16FN5O2.C18H15FN4O2S/c20-15-8-12(24-6-3-21-4-7-24)9-17-13(15)10-14(18(26)27-17)16-11-25-5-1-2-22-19(25)23-16;19-14-7-11(22-3-1-20-2-4-22)8-16-12(14)9-13(17(24)25-16)15-10-23-5-6-26-18(23)21-15/h1-2,5,8-11,21H,3-4,6-7H2;5-10,20H,1-4H2
InChIKeyHTAIXQOVNIALRB-UHFFFAOYSA-N
MW735.78 g/mol
LogP4.77
Rot. Bonds4

About 5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one

5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one (PubChem CID 118165930) has the molecular formula C37H31F2N9O4S and a molecular weight of 735.78 g/mol. Its IUPAC name is 5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one.

Molecular Properties

Compound Name5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one
PubChem CID118165930
Molecular FormulaC37H31F2N9O4S
Molecular Weight735.78 g/mol
Exact Mass735.22
IUPAC Name5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one
SMILESO=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1cn2cccnc2n1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1cn2ccsc2n1
InChIInChI=1S/C19H16FN5O2.C18H15FN4O2S/c20-15-8-12(24-6-3-21-4-7-24)9-17-13(15)10-14(18(26)27-17)16-11-25-5-1-2-22-19(25)23-16;19-14-7-11(22-3-1-20-2-4-22)8-16-12(14)9-13(17(24)25-16)15-10-23-5-6-26-18(23)21-15/h1-2,5,8-11,21H,3-4,6-7H2;5-10,20H,1-4H2
InChIKeyHTAIXQOVNIALRB-UHFFFAOYSA-N
XLogP4.77
TPSA138.45 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.78
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one?
The IUPAC name of 5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one (CID 118165930) is 5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one.
What is the SMILES notation for 5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one?
The canonical SMILES for 5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one is O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1cn2cccnc2n1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1cn2ccsc2n1.
What is the InChIKey of 5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one?
The InChIKey is HTAIXQOVNIALRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2.C18H15FN4O2S/c20-15-8-12(24-6-3-21-4-7-24)9-17-13(15)10-14(18(26)27-17)16-11-25-5-1-2-22-19(25)23-16;19-14-7-11(22-3-1-20-2-4-22)8-16-12(14)9-13(17(24)25-16)15-10-23-5-6-26-18(23)21-15/h1-2,5,8-11,21H,3-4,6-7H2;5-10,20H,1-4H2.
What are the key properties of 5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one?
5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one has a molecular weight of 735.78 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 118165930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).