1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one

C28H36N8O — CID 148944081

About 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one

1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one (PubChem CID 148944081) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one.

Molecular Properties

• Compound Name: 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one
• PubChem CID: 148944081
• Molecular Formula: C28H36N8O
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.30
• IUPAC Name: 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one
• SMILES: CCC(=O)Cc1cnc(Nc2cc(N)c(N(C)CCN(C)C)cc2C)nc1-c1nn(C)c2ccccc12
• InChI: InChI=1S/C28H36N8O/c1-7-20(37)15-19-17-30-28(32-26(19)27-21-10-8-9-11-24(21)36(6)33-27)31-23-16-22(29)25(14-18(23)2)35(5)13-12-34(3)4/h8-11,14,16-17H,7,12-13,15,29H2,1-6H3,(H,30,31,32)
• InChIKey: POMJOTMYNCPUIN-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 105.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.18
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-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one?

The IUPAC name of 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one (CID 148944081) is 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one.

What is the SMILES notation for 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one?

The canonical SMILES for 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one is CCC(=O)Cc1cnc(Nc2cc(N)c(N(C)CCN(C)C)cc2C)nc1-c1nn(C)c2ccccc12.

What is the InChIKey of 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one?

The InChIKey is POMJOTMYNCPUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O/c1-7-20(37)15-19-17-30-28(32-26(19)27-21-10-8-9-11-24(21)36(6)33-27)31-23-16-22(29)25(14-18(23)2)35(5)13-12-34(3)4/h8-11,14,16-17H,7,12-13,15,29H2,1-6H3,(H,30,31,32).

What are the key properties of 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one?

1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one has a molecular weight of 500.65 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one is sourced from PubChem (CID 148944081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).