13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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

C33H33ClF2N6O3S — CID 165158686

IUPAC13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)SCC2C1
InChIInChI=1S/C33H33ClF2N6O3S/c1-7-21(44)40-11-17(6)41-18(12-40)13-46-31-24-29(25(34)23(26(31)36)22-19(35)9-8-10-20(22)43)42(33(45)39-32(24)41)30-27(15(2)3)37-14-38-28(30)16(4)5/h7-10,14-18,43H,1,11-13H2,2-6H3
InChIKeyAEYRWMGZZOHCQB-UHFFFAOYSA-N
MW667.18 g/mol
LogP6.42
Rot. Bonds5

About 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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

13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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 165158686) has the molecular formula C33H33ClF2N6O3S and a molecular weight of 667.18 g/mol. Its IUPAC name is 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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 Name13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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 CID165158686
Molecular FormulaC33H33ClF2N6O3S
Molecular Weight667.18 g/mol
Exact Mass666.20
IUPAC Name13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)SCC2C1
InChIInChI=1S/C33H33ClF2N6O3S/c1-7-21(44)40-11-17(6)41-18(12-40)13-46-31-24-29(25(34)23(26(31)36)22-19(35)9-8-10-20(22)43)42(33(45)39-32(24)41)30-27(15(2)3)37-14-38-28(30)16(4)5/h7-10,14-18,43H,1,11-13H2,2-6H3
InChIKeyAEYRWMGZZOHCQB-UHFFFAOYSA-N
XLogP6.42
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.18
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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 165158686) is 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)SCC2C1.
What is the InChIKey of 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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 AEYRWMGZZOHCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF2N6O3S/c1-7-21(44)40-11-17(6)41-18(12-40)13-46-31-24-29(25(34)23(26(31)36)22-19(35)9-8-10-20(22)43)42(33(45)39-32(24)41)30-27(15(2)3)37-14-38-28(30)16(4)5/h7-10,14-18,43H,1,11-13H2,2-6H3.
What are the key properties of 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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?
13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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 667.18 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-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 165158686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).