[2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol

C60H48Cl3F3N12O6S6 — CID 157482734

IUPAC[2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol
SMILESOC(c1nccs1)c1cc(-c2ncnc3cc(N4CCOCC4)sc23)c(F)cc1Cl.OC(c1nccs1)c1cc(-c2ncnc3cc(N4CCOCC4)sc23)c(F)cc1Cl.OC(c1nccs1)c1cc(-c2ncnc3cc(N4CCOCC4)sc23)c(F)cc1Cl
InChIInChI=1S/3C20H16ClFN4O2S2/c3*21-13-8-14(22)12(7-11(13)18(27)20-23-1-6-29-20)17-19-15(24-10-25-17)9-16(30-19)26-2-4-28-5-3-26/h3*1,6-10,18,27H,2-5H2
InChIKeyBWIPVTQPBUPLMB-UHFFFAOYSA-N
MW1388.88 g/mol
LogP13.58
Rot. Bonds12

About [2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol

[2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol (PubChem CID 157482734) has the molecular formula C60H48Cl3F3N12O6S6 and a molecular weight of 1388.88 g/mol. Its IUPAC name is [2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol.

Molecular Properties

Compound Name[2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol
PubChem CID157482734
Molecular FormulaC60H48Cl3F3N12O6S6
Molecular Weight1388.88 g/mol
Exact Mass1386.12
IUPAC Name[2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol
SMILESOC(c1nccs1)c1cc(-c2ncnc3cc(N4CCOCC4)sc23)c(F)cc1Cl.OC(c1nccs1)c1cc(-c2ncnc3cc(N4CCOCC4)sc23)c(F)cc1Cl.OC(c1nccs1)c1cc(-c2ncnc3cc(N4CCOCC4)sc23)c(F)cc1Cl
InChIInChI=1S/3C20H16ClFN4O2S2/c3*21-13-8-14(22)12(7-11(13)18(27)20-23-1-6-29-20)17-19-15(24-10-25-17)9-16(30-19)26-2-4-28-5-3-26/h3*1,6-10,18,27H,2-5H2
InChIKeyBWIPVTQPBUPLMB-UHFFFAOYSA-N
XLogP13.58
TPSA214.11 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.88
LogP ≤ 513.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol?
The IUPAC name of [2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol (CID 157482734) is [2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol.
What is the SMILES notation for [2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol?
The canonical SMILES for [2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol is OC(c1nccs1)c1cc(-c2ncnc3cc(N4CCOCC4)sc23)c(F)cc1Cl.OC(c1nccs1)c1cc(-c2ncnc3cc(N4CCOCC4)sc23)c(F)cc1Cl.OC(c1nccs1)c1cc(-c2ncnc3cc(N4CCOCC4)sc23)c(F)cc1Cl.
What is the InChIKey of [2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol?
The InChIKey is BWIPVTQPBUPLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H16ClFN4O2S2/c3*21-13-8-14(22)12(7-11(13)18(27)20-23-1-6-29-20)17-19-15(24-10-25-17)9-16(30-19)26-2-4-28-5-3-26/h3*1,6-10,18,27H,2-5H2.
What are the key properties of [2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol?
[2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol has a molecular weight of 1388.88 g/mol, XLogP of 13.58, 12 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-fluoro-5-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol is sourced from PubChem (CID 157482734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).