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-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one

C35H36ClF2N5O4 — CID 166055955

IUPAC17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
SMILESC=CC(=O)N1CC2CCOc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C35H36ClF2N5O4/c1-7-25(45)41-15-20-11-12-47-34-32(42(20)14-19(41)6)21-13-22(36)26(27-23(37)9-8-10-24(27)44)28(38)31(21)43(35(34)46)33-29(17(2)3)39-16-40-30(33)18(4)5/h7-10,13,16-20,44H,1,11-12,14-15H2,2-6H3
InChIKeyKMXIRKASKCCDMK-UHFFFAOYSA-N
MW664.15 g/mol
LogP6.71
Rot. Bonds5

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-10-oxa-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-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (PubChem CID 166055955) has the molecular formula C35H36ClF2N5O4 and a molecular weight of 664.15 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-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one.

Molecular Properties

Compound Name17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
PubChem CID166055955
Molecular FormulaC35H36ClF2N5O4
Molecular Weight664.15 g/mol
Exact Mass663.24
IUPAC Name17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
SMILESC=CC(=O)N1CC2CCOc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C35H36ClF2N5O4/c1-7-25(45)41-15-20-11-12-47-34-32(42(20)14-19(41)6)21-13-22(36)26(27-23(37)9-8-10-24(27)44)28(38)31(21)43(35(34)46)33-29(17(2)3)39-16-40-30(33)18(4)5/h7-10,13,16-20,44H,1,11-12,14-15H2,2-6H3
InChIKeyKMXIRKASKCCDMK-UHFFFAOYSA-N
XLogP6.71
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.15
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one with MolForge

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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-10-oxa-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-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (CID 166055955) 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-10-oxa-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-10-oxa-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-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one is C=CC(=O)N1CC2CCOc3c(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-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?
The InChIKey is KMXIRKASKCCDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClF2N5O4/c1-7-25(45)41-15-20-11-12-47-34-32(42(20)14-19(41)6)21-13-22(36)26(27-23(37)9-8-10-24(27)44)28(38)31(21)43(35(34)46)33-29(17(2)3)39-16-40-30(33)18(4)5/h7-10,13,16-20,44H,1,11-12,14-15H2,2-6H3.
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-10-oxa-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-10-oxa-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 664.15 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-10-oxa-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 166055955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).