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

C28H30N10O — CID 134425905

IUPAC9,11-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
SMILESCc1ccc(C[C@H](C)C2c3nnc4cc(-c5ccnc(Nc6ccnn6C)n5)cc(n34)N(C)C(=O)N2C)cc1
InChIInChI=1S/C28H30N10O/c1-17-6-8-19(9-7-17)14-18(2)25-26-34-33-23-15-20(16-24(38(23)26)35(3)28(39)36(25)4)21-10-12-29-27(31-21)32-22-11-13-30-37(22)5/h6-13,15-16,18,25H,14H2,1-5H3,(H,29,31,32)/t18-,25?/m0/s1
InChIKeyVNNJBBRSGVRIRQ-CPFIQGLUSA-N
MW522.62 g/mol
LogP4.39
Rot. Bonds6

About 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

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 (PubChem CID 134425905) has the molecular formula C28H30N10O and a molecular weight of 522.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,11-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
PubChem CID134425905
Molecular FormulaC28H30N10O
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC Name9,11-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
SMILESCc1ccc(C[C@H](C)C2c3nnc4cc(-c5ccnc(Nc6ccnn6C)n5)cc(n34)N(C)C(=O)N2C)cc1
InChIInChI=1S/C28H30N10O/c1-17-6-8-19(9-7-17)14-18(2)25-26-34-33-23-15-20(16-24(38(23)26)35(3)28(39)36(25)4)21-10-12-29-27(31-21)32-22-11-13-30-37(22)5/h6-13,15-16,18,25H,14H2,1-5H3,(H,29,31,32)/t18-,25?/m0/s1
InChIKeyVNNJBBRSGVRIRQ-CPFIQGLUSA-N
XLogP4.39
TPSA109.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(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
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
4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid
CID 118143186
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
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
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
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
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-(2-fluoro-4-pyridinyl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209477
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
(1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol
CID 118216538
(12R)-12-[(4-chlorophenyl)methyl]-9-methyl-6-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
CID 144858153

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C[C@H](C)C2c3nnc4cc(-c5ccnc(Nc6ccnn6C)n5)cc(n34)N(C)C(=O)N2C)cc1.
What is the InChIKey of 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?
The InChIKey is VNNJBBRSGVRIRQ-CPFIQGLUSA-N. The full InChI is InChI=1S/C28H30N10O/c1-17-6-8-19(9-7-17)14-18(2)25-26-34-33-23-15-20(16-24(38(23)26)35(3)28(39)36(25)4)21-10-12-29-27(31-21)32-22-11-13-30-37(22)5/h6-13,15-16,18,25H,14H2,1-5H3,(H,29,31,32)/t18-,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 522.62 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134425905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).