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

C31H35N9 — CID 129222305

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

1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethyl-4-N-[4-(2-pyrimidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine (PubChem CID 129222305) has the molecular formula C31H35N9 and a molecular weight of 533.68 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethyl-4-N-[4-(2-pyrimidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethyl-4-N-[4-(2-pyrimidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
• PubChem CID: 129222305
• Molecular Formula: C31H35N9
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.30
• IUPAC Name: 1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethyl-4-N-[4-(2-pyrimidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
• SMILES: Cc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c(-c3ncccn3)n3c4c(cccc24)CCC3)n1
• InChI: InChI=1S/C31H35N9/c1-20-18-26(39(4)17-16-38(2)3)23(32)19-25(20)37-31-35-14-11-24(36-31)27-22-10-5-8-21-9-6-15-40(28(21)22)29(27)30-33-12-7-13-34-30/h5,7-8,10-14,18-19H,6,9,15-17,32H2,1-4H3,(H,35,36,37)
• InChIKey: PHVITUZNZYGJFT-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethyl-4-N-[4-(2-pyrimidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?

The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethyl-4-N-[4-(2-pyrimidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine (CID 129222305) is 1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethyl-4-N-[4-(2-pyrimidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine.

What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethyl-4-N-[4-(2-pyrimidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?

The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethyl-4-N-[4-(2-pyrimidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine is Cc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c(-c3ncccn3)n3c4c(cccc24)CCC3)n1.

What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethyl-4-N-[4-(2-pyrimidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?

The InChIKey is PHVITUZNZYGJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9/c1-20-18-26(39(4)17-16-38(2)3)23(32)19-25(20)37-31-35-14-11-24(36-31)27-22-10-5-8-21-9-6-15-40(28(21)22)29(27)30-33-12-7-13-34-30/h5,7-8,10-14,18-19H,6,9,15-17,32H2,1-4H3,(H,35,36,37).

What are the key properties of 1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethyl-4-N-[4-(2-pyrimidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?

1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethyl-4-N-[4-(2-pyrimidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine has a molecular weight of 533.68 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethyl-4-N-[4-(2-pyrimidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine is sourced from PubChem (CID 129222305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).