4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

C34H34ClF2N5O3 — CID 166055869

IUPAC4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
SMILESC=CC(=O)N1CC2Cc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C34H34ClF2N5O3/c1-7-25(44)40-14-19-11-21-31(41(19)13-18(40)6)20-12-22(35)26(27-23(36)9-8-10-24(27)43)28(37)32(20)42(34(21)45)33-29(16(2)3)38-15-39-30(33)17(4)5/h7-10,12,15-19,43H,1,11,13-14H2,2-6H3
InChIKeyRPEPLNYRYKQDER-UHFFFAOYSA-N
MW634.13 g/mol
LogP6.48
Rot. Bonds5

About 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 166055869) has the molecular formula C34H34ClF2N5O3 and a molecular weight of 634.13 g/mol. Its IUPAC name is 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

Compound Name4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
PubChem CID166055869
Molecular FormulaC34H34ClF2N5O3
Molecular Weight634.13 g/mol
Exact Mass633.23
IUPAC Name4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
SMILESC=CC(=O)N1CC2Cc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C34H34ClF2N5O3/c1-7-25(44)40-14-19-11-21-31(41(19)13-18(40)6)20-12-22(35)26(27-23(36)9-8-10-24(27)43)28(37)32(20)42(34(21)45)33-29(16(2)3)38-15-39-30(33)17(4)5/h7-10,12,15-19,43H,1,11,13-14H2,2-6H3
InChIKeyRPEPLNYRYKQDER-UHFFFAOYSA-N
XLogP6.48
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.13
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?
The IUPAC name of 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (CID 166055869) is 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.
What is the SMILES notation for 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?
The canonical SMILES for 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is C=CC(=O)N1CC2Cc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?
The InChIKey is RPEPLNYRYKQDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF2N5O3/c1-7-25(44)40-14-19-11-21-31(41(19)13-18(40)6)20-12-22(35)26(27-23(36)9-8-10-24(27)43)28(37)32(20)42(34(21)45)33-29(16(2)3)38-15-39-30(33)17(4)5/h7-10,12,15-19,43H,1,11,13-14H2,2-6H3.
What are the key properties of 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?
4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 634.13 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 166055869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).