(12R)-11-methyl-12-(2-methylpropyl)-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

C21H24N10O — CID 136950342

IUPAC(12R)-11-methyl-12-(2-methylpropyl)-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
SMILESCC(C)C[C@@H]1c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc(n23)NC(=O)N1C
InChIInChI=1S/C21H24N10O/c1-12(2)9-15-19-28-27-18-11-13(10-17(31(18)19)26-21(32)29(15)3)14-5-7-22-20(24-14)25-16-6-8-23-30(16)4/h5-8,10-12,15H,9H2,1-4H3,(H,26,32)(H,22,24,25)/t15-/m1/s1
InChIKeyUJLXNDLTQKEVIS-OAHLLOKOSA-N
MW432.49 g/mol
LogP3.23
Rot. Bonds5

About (12R)-11-methyl-12-(2-methylpropyl)-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)-11-methyl-12-(2-methylpropyl)-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 136950342) has the molecular formula C21H24N10O and a molecular weight of 432.49 g/mol. Its IUPAC name is (12R)-11-methyl-12-(2-methylpropyl)-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)-11-methyl-12-(2-methylpropyl)-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 CID136950342
Molecular FormulaC21H24N10O
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Name(12R)-11-methyl-12-(2-methylpropyl)-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
SMILESCC(C)C[C@@H]1c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc(n23)NC(=O)N1C
InChIInChI=1S/C21H24N10O/c1-12(2)9-15-19-28-27-18-11-13(10-17(31(18)19)26-21(32)29(15)3)14-5-7-22-20(24-14)25-16-6-8-23-30(16)4/h5-8,10-12,15H,9H2,1-4H3,(H,26,32)(H,22,24,25)/t15-/m1/s1
InChIKeyUJLXNDLTQKEVIS-OAHLLOKOSA-N
XLogP3.23
TPSA118.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (12R)-11-methyl-12-(2-methylpropyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,11-dimethyl-12-[(2S)-1-(4-methylphenyl)propan-2-yl]-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 134425905
4-[5-[(6-methoxy-2-pyridinyl)methyl]-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 136996838
4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 136996846
N-(2-methylpyrazol-3-yl)-4-[12-[(2-methylpyrazol-3-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
CID 118143216
6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine
CID 134171716
4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 134167115
4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 134426115
2-[6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-yl]butanenitrile
CID 118146452
(1R)-2-methyl-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol
CID 118216904
3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;4-[5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 158549613
N-(2-methylpyrazol-3-yl)-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
CID 118209522
4-[3-(2-methylpropoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216903

Frequently Asked Questions

What is the IUPAC name of (12R)-11-methyl-12-(2-methylpropyl)-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)-11-methyl-12-(2-methylpropyl)-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 136950342) is (12R)-11-methyl-12-(2-methylpropyl)-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)-11-methyl-12-(2-methylpropyl)-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)-11-methyl-12-(2-methylpropyl)-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 CC(C)C[C@@H]1c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc(n23)NC(=O)N1C.
What is the InChIKey of (12R)-11-methyl-12-(2-methylpropyl)-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 UJLXNDLTQKEVIS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N10O/c1-12(2)9-15-19-28-27-18-11-13(10-17(31(18)19)26-21(32)29(15)3)14-5-7-22-20(24-14)25-16-6-8-23-30(16)4/h5-8,10-12,15H,9H2,1-4H3,(H,26,32)(H,22,24,25)/t15-/m1/s1.
What are the key properties of (12R)-11-methyl-12-(2-methylpropyl)-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)-11-methyl-12-(2-methylpropyl)-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 432.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-11-methyl-12-(2-methylpropyl)-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 136950342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).