propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate

C31H44N8O3 — CID 171771775

About propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate

propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate (PubChem CID 171771775) has the molecular formula C31H44N8O3 and a molecular weight of 576.75 g/mol. Its IUPAC name is propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate
• PubChem CID: 171771775
• Molecular Formula: C31H44N8O3
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.35
• IUPAC Name: propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate
• SMILES: CCN(CCN(C)C)c1cc(OC)c(Nc2ncc(C(=O)OC(C)C)c(N3CC(C)(C)c4nc(C)ccc43)n2)cc1N
• InChI: InChI=1S/C31H44N8O3/c1-10-38(14-13-37(7)8)25-16-26(41-9)23(15-22(25)32)35-30-33-17-21(29(40)42-19(2)3)28(36-30)39-18-31(5,6)27-24(39)12-11-20(4)34-27/h11-12,15-17,19H,10,13-14,18,32H2,1-9H3,(H,33,35,36)
• InChIKey: LLVYEVVMNOQHCR-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 121.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.75
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate (CID 171771775) is propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-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-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate is CCN(CCN(C)C)c1cc(OC)c(Nc2ncc(C(=O)OC(C)C)c(N3CC(C)(C)c4nc(C)ccc43)n2)cc1N.

What is the InChIKey of propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate?

The InChIKey is LLVYEVVMNOQHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O3/c1-10-38(14-13-37(7)8)25-16-26(41-9)23(15-22(25)32)35-30-33-17-21(29(40)42-19(2)3)28(36-30)39-18-31(5,6)27-24(39)12-11-20(4)34-27/h11-12,15-17,19H,10,13-14,18,32H2,1-9H3,(H,33,35,36).

What are the key properties of propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate?

propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate has a molecular weight of 576.75 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-ethylamino]-2-methoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 171771775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).