3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one

C110H127N27O6S — CID 161154936

IUPAC3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc(C)cc(C#N)c1.Cc1ccc2cccnc2c1.Cc1ccc2ccnn2c1.Cc1cnc(C(C)C)nc1.Cc1cnc(CN)nc1.Cc1cnc(N(C)C)nc1.Cc1cnc2c(C(C)C)cnn2c1.Cc1cnc2c(C)cnn2c1.Cc1cnc2c(c1)C(=O)N(C)C2C.Cc1cnc2c(c1)C(=O)N(C)C2O.Cc1cnc2c(c1)C(=O)OC2(C)C.Cc1cnc2c(c1)S(=O)C=C2.Cc1cnc2ccnn2c1
InChIInChI=1S/C10H13N3.C10H12N2O.C10H11NO2.C10H9N.C9H10N2O2.C9H9N.C8H9N3.C8H8N2.C8H12N2.C8H7NOS.C7H7N3.C7H11N3.C6H9N3/c1-7(2)9-5-12-13-6-8(3)4-11-10(9)13;1-6-4-8-9(11-5-6)7(2)12(3)10(8)13;1-6-4-7-8(11-5-6)10(2,3)13-9(7)12;1-8-4-5-9-3-2-6-11-10(9)7-8;1-5-3-6-7(10-4-5)9(13)11(2)8(6)12;1-7-3-8(2)5-9(4-7)6-10;1-6-3-9-8-7(2)4-10-11(8)5-6;1-7-2-3-8-4-5-9-10(8)6-7;1-6(2)8-9-4-7(3)5-10-8;1-6-4-8-7(9-5-6)2-3-11(8)10;1-6-4-8-7-2-3-9-10(7)5-6;1-6-4-8-7(9-5-6)10(2)3;1-5-3-8-6(2-7)9-4-5/h4-7H,1-3H3;4-5,7H,1-3H3;4-5H,1-3H3;2-7H,1H3;3-4,9,13H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-6H,1H3;4-6H,1-3H3;2-5H,1H3;2-5H,1H3;4-5H,1-3H3;3-4H,2,7H2,1H3
InChIKeyUPEFGIAUQACUHA-UHFFFAOYSA-N
MW1955.48 g/mol
LogP19.19
Rot. Bonds4

About 3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one

3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 161154936) has the molecular formula C110H127N27O6S and a molecular weight of 1955.48 g/mol. Its IUPAC name is 3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID161154936
Molecular FormulaC110H127N27O6S
Molecular Weight1955.48 g/mol
Exact Mass1954.02
IUPAC Name3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc(C)cc(C#N)c1.Cc1ccc2cccnc2c1.Cc1ccc2ccnn2c1.Cc1cnc(C(C)C)nc1.Cc1cnc(CN)nc1.Cc1cnc(N(C)C)nc1.Cc1cnc2c(C(C)C)cnn2c1.Cc1cnc2c(C)cnn2c1.Cc1cnc2c(c1)C(=O)N(C)C2C.Cc1cnc2c(c1)C(=O)N(C)C2O.Cc1cnc2c(c1)C(=O)OC2(C)C.Cc1cnc2c(c1)S(=O)C=C2.Cc1cnc2ccnn2c1
InChIInChI=1S/C10H13N3.C10H12N2O.C10H11NO2.C10H9N.C9H10N2O2.C9H9N.C8H9N3.C8H8N2.C8H12N2.C8H7NOS.C7H7N3.C7H11N3.C6H9N3/c1-7(2)9-5-12-13-6-8(3)4-11-10(9)13;1-6-4-8-9(11-5-6)7(2)12(3)10(8)13;1-6-4-7-8(11-5-6)10(2,3)13-9(7)12;1-8-4-5-9-3-2-6-11-10(9)7-8;1-5-3-6-7(10-4-5)9(13)11(2)8(6)12;1-7-3-8(2)5-9(4-7)6-10;1-6-3-9-8-7(2)4-10-11(8)5-6;1-7-2-3-8-4-5-9-10(8)6-7;1-6(2)8-9-4-7(3)5-10-8;1-6-4-8-7(9-5-6)2-3-11(8)10;1-6-4-8-7-2-3-9-10(7)5-6;1-6-4-8-7(9-5-6)10(2)3;1-5-3-8-6(2-7)9-4-5/h4-7H,1-3H3;4-5,7H,1-3H3;4-5H,1-3H3;2-7H,1H3;3-4,9,13H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-6H,1H3;4-6H,1-3H3;2-5H,1H3;2-5H,1H3;4-5H,1-3H3;3-4H,2,7H2,1H3
InChIKeyUPEFGIAUQACUHA-UHFFFAOYSA-N
XLogP19.19
TPSA406.93 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds4
Heavy Atoms144
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001955.48
LogP ≤ 519.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Analyze 3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 161154936) is 3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1cc(C)cc(C#N)c1.Cc1ccc2cccnc2c1.Cc1ccc2ccnn2c1.Cc1cnc(C(C)C)nc1.Cc1cnc(CN)nc1.Cc1cnc(N(C)C)nc1.Cc1cnc2c(C(C)C)cnn2c1.Cc1cnc2c(C)cnn2c1.Cc1cnc2c(c1)C(=O)N(C)C2C.Cc1cnc2c(c1)C(=O)N(C)C2O.Cc1cnc2c(c1)C(=O)OC2(C)C.Cc1cnc2c(c1)S(=O)C=C2.Cc1cnc2ccnn2c1.
What is the InChIKey of 3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UPEFGIAUQACUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3.C10H12N2O.C10H11NO2.C10H9N.C9H10N2O2.C9H9N.C8H9N3.C8H8N2.C8H12N2.C8H7NOS.C7H7N3.C7H11N3.C6H9N3/c1-7(2)9-5-12-13-6-8(3)4-11-10(9)13;1-6-4-8-9(11-5-6)7(2)12(3)10(8)13;1-6-4-7-8(11-5-6)10(2,3)13-9(7)12;1-8-4-5-9-3-2-6-11-10(9)7-8;1-5-3-6-7(10-4-5)9(13)11(2)8(6)12;1-7-3-8(2)5-9(4-7)6-10;1-6-3-9-8-7(2)4-10-11(8)5-6;1-7-2-3-8-4-5-9-10(8)6-7;1-6(2)8-9-4-7(3)5-10-8;1-6-4-8-7(9-5-6)2-3-11(8)10;1-6-4-8-7-2-3-9-10(7)5-6;1-6-4-8-7(9-5-6)10(2)3;1-5-3-8-6(2-7)9-4-5/h4-7H,1-3H3;4-5,7H,1-3H3;4-5H,1-3H3;2-7H,1H3;3-4,9,13H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-6H,1H3;4-6H,1-3H3;2-5H,1H3;2-5H,1H3;4-5H,1-3H3;3-4H,2,7H2,1H3.
What are the key properties of 3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 1955.48 g/mol, XLogP of 19.19, 4 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylbenzonitrile;3,6-dimethylpyrazolo[1,5-a]pyrimidine;7-hydroxy-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-methyl-2-propan-2-ylpyrimidine;6-methylpyrazolo[1,5-a]pyridine;6-methylpyrazolo[1,5-a]pyrimidine;(5-methylpyrimidin-2-yl)methanamine;7-methylquinoline;6-methylthieno[3,2-b]pyridine 1-oxide;3,7,7-trimethylfuro[3,4-b]pyridin-5-one;N,N,5-trimethylpyrimidin-2-amine;3,6,7-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 161154936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).