(12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one

C24H21FN10O — CID 118146213

IUPAC(12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
SMILESCN1C(=O)N[C@H](Cc2ccc(F)cc2)c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc1n23
InChIInChI=1S/C24H21FN10O/c1-33-21-13-15(17-7-9-26-23(28-17)30-19-8-10-27-34(19)2)12-20-31-32-22(35(20)21)18(29-24(33)36)11-14-3-5-16(25)6-4-14/h3-10,12-13,18H,11H2,1-2H3,(H,29,36)(H,26,28,30)/t18-/m1/s1
InChIKeyRKPKWSLDQYQEEF-GOSISDBHSA-N
MW484.50 g/mol
LogP3.25
Rot. Bonds5

About (12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one

(12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one (PubChem CID 118146213) has the molecular formula C24H21FN10O and a molecular weight of 484.50 g/mol. Its IUPAC name is (12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one.

Molecular Properties

Compound Name(12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
PubChem CID118146213
Molecular FormulaC24H21FN10O
Molecular Weight484.50 g/mol
Exact Mass484.19
IUPAC Name(12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
SMILESCN1C(=O)N[C@H](Cc2ccc(F)cc2)c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc1n23
InChIInChI=1S/C24H21FN10O/c1-33-21-13-15(17-7-9-26-23(28-17)30-19-8-10-27-34(19)2)12-20-31-32-22(35(20)21)18(29-24(33)36)11-14-3-5-16(25)6-4-14/h3-10,12-13,18H,11H2,1-2H3,(H,29,36)(H,26,28,30)/t18-/m1/s1
InChIKeyRKPKWSLDQYQEEF-GOSISDBHSA-N
XLogP3.25
TPSA118.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
The IUPAC name of (12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one (CID 118146213) is (12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one.
What is the SMILES notation for (12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
The canonical SMILES for (12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one is CN1C(=O)N[C@H](Cc2ccc(F)cc2)c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc1n23.
What is the InChIKey of (12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
The InChIKey is RKPKWSLDQYQEEF-GOSISDBHSA-N. The full InChI is InChI=1S/C24H21FN10O/c1-33-21-13-15(17-7-9-26-23(28-17)30-19-8-10-27-34(19)2)12-20-31-32-22(35(20)21)18(29-24(33)36)11-14-3-5-16(25)6-4-14/h3-10,12-13,18H,11H2,1-2H3,(H,29,36)(H,26,28,30)/t18-/m1/s1.
What are the key properties of (12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one?
(12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one has a molecular weight of 484.50 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-[(4-fluorophenyl)methyl]-9-methyl-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one is sourced from PubChem (CID 118146213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).