17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one

C36H38ClF2N5O3 — CID 166055801

About 17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one

17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (PubChem CID 166055801) has the molecular formula C36H38ClF2N5O3 and a molecular weight of 662.18 g/mol. Its IUPAC name is 17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one.

Molecular Properties

• Compound Name: 17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
• PubChem CID: 166055801
• Molecular Formula: C36H38ClF2N5O3
• Molecular Weight: 662.18 g/mol
• Exact Mass: 661.26
• IUPAC Name: 17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
• SMILES: C=CC(=O)N1CC2CCCc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C36H38ClF2N5O3/c1-7-27(46)42-16-21-10-8-11-22-33(43(21)15-20(42)6)23-14-24(37)28(29-25(38)12-9-13-26(29)45)30(39)34(23)44(36(22)47)35-31(18(2)3)40-17-41-32(35)19(4)5/h7,9,12-14,17-21,45H,1,8,10-11,15-16H2,2-6H3
• InChIKey: OJYLYUKKLBZMLR-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.18
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

The IUPAC name of 17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (CID 166055801) is 17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one.

What is the SMILES notation for 17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

The canonical SMILES for 17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one is C=CC(=O)N1CC2CCCc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

The InChIKey is OJYLYUKKLBZMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClF2N5O3/c1-7-27(46)42-16-21-10-8-11-22-33(43(21)15-20(42)6)23-14-24(37)28(29-25(38)12-9-13-26(29)45)30(39)34(23)44(36(22)47)35-31(18(2)3)40-17-41-32(35)19(4)5/h7,9,12-14,17-21,45H,1,8,10-11,15-16H2,2-6H3.

What are the key properties of 17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one has a molecular weight of 662.18 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one is sourced from PubChem (CID 166055801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).