methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate

C28H31N7O4 — CID 130208326

About methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate

methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate (PubChem CID 130208326) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate
• PubChem CID: 130208326
• Molecular Formula: C28H31N7O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.24
• IUPAC Name: methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate
• SMILES: COC(=O)c1cnc(Nc2cc([N+](=O)[O-])c(N(C)C[C@H]3CCCN3C)cc2C)nc1-n1ccc2ccccc21
• InChI: InChI=1S/C28H31N7O4/c1-18-14-24(33(3)17-20-9-7-12-32(20)2)25(35(37)38)15-22(18)30-28-29-16-21(27(36)39-4)26(31-28)34-13-11-19-8-5-6-10-23(19)34/h5-6,8,10-11,13-16,20H,7,9,12,17H2,1-4H3,(H,29,30,31)/t20-/m1/s1
• InChIKey: NNRAYNRLGRZUBN-HXUWFJFHSA-N
• XLogP: 4.70
• TPSA: 118.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate?

The IUPAC name of methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate (CID 130208326) is methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate is COC(=O)c1cnc(Nc2cc([N+](=O)[O-])c(N(C)C[C@H]3CCCN3C)cc2C)nc1-n1ccc2ccccc21.

What is the InChIKey of methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate?

The InChIKey is NNRAYNRLGRZUBN-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-18-14-24(33(3)17-20-9-7-12-32(20)2)25(35(37)38)15-22(18)30-28-29-16-21(27(36)39-4)26(31-28)34-13-11-19-8-5-6-10-23(19)34/h5-6,8,10-11,13-16,20H,7,9,12,17H2,1-4H3,(H,29,30,31)/t20-/m1/s1.

What are the key properties of methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate?

methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate has a molecular weight of 529.60 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 130208326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).