pentan-2-yl 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-5-yl]propanoate

C33H43N7O5 — CID 165389305

About pentan-2-yl 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-5-yl]propanoate

pentan-2-yl 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-5-yl]propanoate (PubChem CID 165389305) has the molecular formula C33H43N7O5 and a molecular weight of 617.75 g/mol. Its IUPAC name is pentan-2-yl 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-5-yl]propanoate.

Molecular Properties

• Compound Name: pentan-2-yl 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-5-yl]propanoate
• PubChem CID: 165389305
• Molecular Formula: C33H43N7O5
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.33
• IUPAC Name: pentan-2-yl 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-5-yl]propanoate
• SMILES: CCCC(C)OC(=O)CCc1ccc2c(c1)c(-c1ccnc(Nc3cc([N+](=O)[O-])c(N(C)CCN(C)C)cc3OC)n1)cn2C
• InChI: InChI=1S/C33H43N7O5/c1-8-9-22(2)45-32(41)13-11-23-10-12-28-24(18-23)25(21-39(28)6)26-14-15-34-33(35-26)36-27-19-30(40(42)43)29(20-31(27)44-7)38(5)17-16-37(3)4/h10,12,14-15,18-22H,8-9,11,13,16-17H2,1-7H3,(H,34,35,36)
• InChIKey: MANHFDIBAOWXIW-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 127.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-5-yl]propanoate?

The IUPAC name of pentan-2-yl 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-5-yl]propanoate (CID 165389305) is pentan-2-yl 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-5-yl]propanoate.

What is the SMILES notation for pentan-2-yl 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-5-yl]propanoate?

The canonical SMILES for pentan-2-yl 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-5-yl]propanoate is CCCC(C)OC(=O)CCc1ccc2c(c1)c(-c1ccnc(Nc3cc([N+](=O)[O-])c(N(C)CCN(C)C)cc3OC)n1)cn2C.

What is the InChIKey of pentan-2-yl 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-5-yl]propanoate?

The InChIKey is MANHFDIBAOWXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O5/c1-8-9-22(2)45-32(41)13-11-23-10-12-28-24(18-23)25(21-39(28)6)26-14-15-34-33(35-26)36-27-19-30(40(42)43)29(20-31(27)44-7)38(5)17-16-37(3)4/h10,12,14-15,18-22H,8-9,11,13,16-17H2,1-7H3,(H,34,35,36).

What are the key properties of pentan-2-yl 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-5-yl]propanoate?

pentan-2-yl 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-5-yl]propanoate has a molecular weight of 617.75 g/mol, XLogP of 5.96, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-2-yl 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-5-yl]propanoate is sourced from PubChem (CID 165389305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).