2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride

C29H35Cl2N5O4 — CID 87535971

About 2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride

2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride (PubChem CID 87535971) has the molecular formula C29H35Cl2N5O4 and a molecular weight of 588.54 g/mol. Its IUPAC name is 2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride
• PubChem CID: 87535971
• Molecular Formula: C29H35Cl2N5O4
• Molecular Weight: 588.54 g/mol
• Exact Mass: 587.21
• IUPAC Name: 2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride
• SMILES: CCO/N=C(\c1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)c1)C(C)(C)C.Cl
• InChI: InChI=1S/C29H34ClN5O4.ClH/c1-5-38-34-27(29(2,3)4)20-7-6-8-22(17-20)39-25-10-9-21(18-23(25)30)33-28-26-24(31-19-32-28)11-12-35(26)13-15-37-16-14-36;/h6-12,17-19,36H,5,13-16H2,1-4H3,(H,31,32,33);1H/b34-27+
• InChIKey: GBBGGTDPIQJQCA-SSCGHQBZSA-N
• XLogP: 6.84
• TPSA: 103.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.54
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride?

The IUPAC name of 2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride (CID 87535971) is 2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride.

What is the SMILES notation for 2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride?

The canonical SMILES for 2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride is CCO/N=C(\c1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)c1)C(C)(C)C.Cl.

What is the InChIKey of 2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride?

The InChIKey is GBBGGTDPIQJQCA-SSCGHQBZSA-N. The full InChI is InChI=1S/C29H34ClN5O4.ClH/c1-5-38-34-27(29(2,3)4)20-7-6-8-22(17-20)39-25-10-9-21(18-23(25)30)33-28-26-24(31-19-32-28)11-12-35(26)13-15-37-16-14-36;/h6-12,17-19,36H,5,13-16H2,1-4H3,(H,31,32,33);1H/b34-27+;.

What are the key properties of 2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride?

2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride has a molecular weight of 588.54 g/mol, XLogP of 6.84, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride is sourced from PubChem (CID 87535971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).