tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H34FN5O4 — CID 138689561

About tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 138689561) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 138689561
• Molecular Formula: C30H34FN5O4
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.26
• IUPAC Name: tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COc1ccc(CNc2nc3c(F)cccc3c3nc(CC4=CCN(C(=O)OC(C)(C)C)CC4)cn23)c(OC)c1
• InChI: InChI=1S/C30H34FN5O4/c1-30(2,3)40-29(37)35-13-11-19(12-14-35)15-21-18-36-27(33-21)23-7-6-8-24(31)26(23)34-28(36)32-17-20-9-10-22(38-4)16-25(20)39-5/h6-11,16,18H,12-15,17H2,1-5H3,(H,32,34)
• InChIKey: OFALGSOIVDXNSK-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 138689561) is tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccc(CNc2nc3c(F)cccc3c3nc(CC4=CCN(C(=O)OC(C)(C)C)CC4)cn23)c(OC)c1.

What is the InChIKey of tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is OFALGSOIVDXNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-30(2,3)40-29(37)35-13-11-19(12-14-35)15-21-18-36-27(33-21)23-7-6-8-24(31)26(23)34-28(36)32-17-20-9-10-22(38-4)16-25(20)39-5/h6-11,16,18H,12-15,17H2,1-5H3,(H,32,34).

What are the key properties of tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 547.63 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 138689561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).