15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C32H31F3N6O3S — CID 165158670

IUPAC15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)c(c34)SCC2C1
InChIInChI=1S/C32H31F3N6O3S/c1-6-20(43)39-10-11-40-17(12-39)13-45-30-23-28(24(34)22(25(30)35)21-18(33)8-7-9-19(21)42)41(32(44)38-31(23)40)29-26(15(2)3)36-14-37-27(29)16(4)5/h6-9,14-17,42H,1,10-13H2,2-5H3
InChIKeySYSGRFQYPVFIPH-UHFFFAOYSA-N
MW636.70 g/mol
LogP5.52
Rot. Bonds5

About 15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 165158670) has the molecular formula C32H31F3N6O3S and a molecular weight of 636.70 g/mol. Its IUPAC name is 15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID165158670
Molecular FormulaC32H31F3N6O3S
Molecular Weight636.70 g/mol
Exact Mass636.21
IUPAC Name15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)c(c34)SCC2C1
InChIInChI=1S/C32H31F3N6O3S/c1-6-20(43)39-10-11-40-17(12-39)13-45-30-23-28(24(34)22(25(30)35)21-18(33)8-7-9-19(21)42)41(32(44)38-31(23)40)29-26(15(2)3)36-14-37-27(29)16(4)5/h6-9,14-17,42H,1,10-13H2,2-5H3
InChIKeySYSGRFQYPVFIPH-UHFFFAOYSA-N
XLogP5.52
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The IUPAC name of 15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 165158670) is 15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for 15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The canonical SMILES for 15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)c(c34)SCC2C1.
What is the InChIKey of 15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The InChIKey is SYSGRFQYPVFIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O3S/c1-6-20(43)39-10-11-40-17(12-39)13-45-30-23-28(24(34)22(25(30)35)21-18(33)8-7-9-19(21)42)41(32(44)38-31(23)40)29-26(15(2)3)36-14-37-27(29)16(4)5/h6-9,14-17,42H,1,10-13H2,2-5H3.
What are the key properties of 15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 636.70 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 165158670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).