4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine

C30H34N8O — CID 129222296

IUPAC4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine
SMILESCc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(-c2ncco2)c(-c2cn3c4c(cccc24)CCC3)n1
InChIInChI=1S/C30H34N8O/c1-19-15-26(37(4)13-12-36(2)3)24(31)16-25(19)34-30-33-17-22(29-32-10-14-39-29)27(35-30)23-18-38-11-6-8-20-7-5-9-21(23)28(20)38/h5,7,9-10,14-18H,6,8,11-13,31H2,1-4H3,(H,33,34,35)
InChIKeyVLMQFGNQQDYGCA-UHFFFAOYSA-N
MW522.66 g/mol
LogP5.33
Rot. Bonds8

About 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine

4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine (PubChem CID 129222296) has the molecular formula C30H34N8O and a molecular weight of 522.66 g/mol. Its IUPAC name is 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine
PubChem CID129222296
Molecular FormulaC30H34N8O
Molecular Weight522.66 g/mol
Exact Mass522.29
IUPAC Name4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine
SMILESCc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(-c2ncco2)c(-c2cn3c4c(cccc24)CCC3)n1
InChIInChI=1S/C30H34N8O/c1-19-15-26(37(4)13-12-36(2)3)24(31)16-25(19)34-30-33-17-22(29-32-10-14-39-29)27(35-30)23-18-38-11-6-8-20-7-5-9-21(23)28(20)38/h5,7,9-10,14-18H,6,8,11-13,31H2,1-4H3,(H,33,34,35)
InChIKeyVLMQFGNQQDYGCA-UHFFFAOYSA-N
XLogP5.33
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine?
The IUPAC name of 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine (CID 129222296) is 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine.
What is the SMILES notation for 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine?
The canonical SMILES for 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine is Cc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(-c2ncco2)c(-c2cn3c4c(cccc24)CCC3)n1.
What is the InChIKey of 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine?
The InChIKey is VLMQFGNQQDYGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O/c1-19-15-26(37(4)13-12-36(2)3)24(31)16-25(19)34-30-33-17-22(29-32-10-14-39-29)27(35-30)23-18-38-11-6-8-20-7-5-9-21(23)28(20)38/h5,7,9-10,14-18H,6,8,11-13,31H2,1-4H3,(H,33,34,35).
What are the key properties of 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine?
4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine has a molecular weight of 522.66 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethylbenzene-1,2,4-triamine is sourced from PubChem (CID 129222296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).