6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C29H38N8O2 — CID 138622359

About 6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 138622359) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

• Compound Name: 6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
• PubChem CID: 138622359
• Molecular Formula: C29H38N8O2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.31
• IUPAC Name: 6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cc3c4c(c2)n(C(C)C)c(=O)n4CCC3)n1
• InChI: InChI=1S/C29H38N8O2/c1-18(2)37-25-15-20(14-19-8-7-11-36(27(19)25)29(37)38)22-9-10-31-28(32-22)33-23-16-21(30)24(17-26(23)39-6)35(5)13-12-34(3)4/h9-10,14-18H,7-8,11-13,30H2,1-6H3,(H,31,32,33)
• InChIKey: FRYRCYYYZVXTEE-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 106.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?

The IUPAC name of 6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 138622359) is 6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

What is the SMILES notation for 6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?

The canonical SMILES for 6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cc3c4c(c2)n(C(C)C)c(=O)n4CCC3)n1.

What is the InChIKey of 6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?

The InChIKey is FRYRCYYYZVXTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-18(2)37-25-15-20(14-19-8-7-11-36(27(19)25)29(37)38)22-9-10-31-28(32-22)33-23-16-21(30)24(17-26(23)39-6)35(5)13-12-34(3)4/h9-10,14-18H,7-8,11-13,30H2,1-6H3,(H,31,32,33).

What are the key properties of 6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?

6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 530.68 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-3-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 138622359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).