12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one

C26H24FN9O2 — CID 118146454

IUPAC12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
SMILESCOc1ccc(CC2CC(=O)N(C)c3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)c(F)c1
InChIInChI=1S/C26H24FN9O2/c1-34-23-12-16(20-6-8-28-26(30-20)31-21-7-9-29-35(21)2)11-22-32-33-25(36(22)23)17(13-24(34)37)10-15-4-5-18(38-3)14-19(15)27/h4-9,11-12,14,17H,10,13H2,1-3H3,(H,28,30,31)
InChIKeyFOBHQXWBDGWDCB-UHFFFAOYSA-N
MW513.54 g/mol
LogP3.50
Rot. Bonds6

About 12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one

12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one (PubChem CID 118146454) has the molecular formula C26H24FN9O2 and a molecular weight of 513.54 g/mol. Its IUPAC name is 12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one.

Molecular Properties

Compound Name12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
PubChem CID118146454
Molecular FormulaC26H24FN9O2
Molecular Weight513.54 g/mol
Exact Mass513.20
IUPAC Name12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
SMILESCOc1ccc(CC2CC(=O)N(C)c3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)c(F)c1
InChIInChI=1S/C26H24FN9O2/c1-34-23-12-16(20-6-8-28-26(30-20)31-21-7-9-29-35(21)2)11-22-32-33-25(36(22)23)17(13-24(34)37)10-15-4-5-18(38-3)14-19(15)27/h4-9,11-12,14,17H,10,13H2,1-3H3,(H,28,30,31)
InChIKeyFOBHQXWBDGWDCB-UHFFFAOYSA-N
XLogP3.50
TPSA115.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
The IUPAC name of 12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one (CID 118146454) is 12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one.
What is the SMILES notation for 12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
The canonical SMILES for 12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one is COc1ccc(CC2CC(=O)N(C)c3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)c(F)c1.
What is the InChIKey of 12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
The InChIKey is FOBHQXWBDGWDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN9O2/c1-34-23-12-16(20-6-8-28-26(30-20)31-21-7-9-29-35(21)2)11-22-32-33-25(36(22)23)17(13-24(34)37)10-15-4-5-18(38-3)14-19(15)27/h4-9,11-12,14,17H,10,13H2,1-3H3,(H,28,30,31).
What are the key properties of 12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one has a molecular weight of 513.54 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2-fluoro-4-methoxyphenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,13-tetrazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one is sourced from PubChem (CID 118146454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).