propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate

C32H42N8O5 — CID 167451270

About propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate

propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate (PubChem CID 167451270) has the molecular formula C32H42N8O5 and a molecular weight of 618.74 g/mol. Its IUPAC name is propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate
• PubChem CID: 167451270
• Molecular Formula: C32H42N8O5
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.33
• IUPAC Name: propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate
• SMILES: COc1cc(N(C)CCN2CCCC2)c([N+](=O)[O-])cc1Nc1ncc(C(=O)OC(C)C)c(N2CC(C)(C)c3nc(C)ccc32)n1
• InChI: InChI=1S/C32H42N8O5/c1-20(2)45-30(41)22-18-33-31(36-29(22)39-19-32(4,5)28-24(39)11-10-21(3)34-28)35-23-16-26(40(42)43)25(17-27(23)44-7)37(6)14-15-38-12-8-9-13-38/h10-11,16-18,20H,8-9,12-15,19H2,1-7H3,(H,33,35,36)
• InChIKey: NCPUURQXHKSEFX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 139.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate (CID 167451270) is propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate is COc1cc(N(C)CCN2CCCC2)c([N+](=O)[O-])cc1Nc1ncc(C(=O)OC(C)C)c(N2CC(C)(C)c3nc(C)ccc32)n1.

What is the InChIKey of propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate?

The InChIKey is NCPUURQXHKSEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O5/c1-20(2)45-30(41)22-18-33-31(36-29(22)39-19-32(4,5)28-24(39)11-10-21(3)34-28)35-23-16-26(40(42)43)25(17-27(23)44-7)37(6)14-15-38-12-8-9-13-38/h10-11,16-18,20H,8-9,12-15,19H2,1-7H3,(H,33,35,36).

What are the key properties of propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate?

propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate has a molecular weight of 618.74 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[2-methoxy-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-nitroanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 167451270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).