N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride

C31H38Cl2N6O4 — CID 86644864

About N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride

N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride (PubChem CID 86644864) has the molecular formula C31H38Cl2N6O4 and a molecular weight of 629.59 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride
• PubChem CID: 86644864
• Molecular Formula: C31H38Cl2N6O4
• Molecular Weight: 629.59 g/mol
• Exact Mass: 628.23
• IUPAC Name: N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride
• SMILES: C/C(=N/OCC(C)C)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCNC(=O)CC(C)(C)O)c34)cc2Cl)c1.Cl
• InChI: InChI=1S/C31H37ClN6O4.ClH/c1-20(2)18-41-37-21(3)22-7-6-8-24(15-22)42-27-10-9-23(16-25(27)32)36-30-29-26(34-19-35-30)11-13-38(29)14-12-33-28(39)17-31(4,5)40;/h6-11,13,15-16,19-20,40H,12,14,17-18H2,1-5H3,(H,33,39)(H,34,35,36);1H/b37-21-
• InChIKey: PJKPZMIGYUQLFQ-AFLFUEMDSA-N
• XLogP: 6.72
• TPSA: 122.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.59
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride?

The IUPAC name of N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride (CID 86644864) is N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride.

What is the SMILES notation for N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride?

The canonical SMILES for N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride is C/C(=N/OCC(C)C)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCNC(=O)CC(C)(C)O)c34)cc2Cl)c1.Cl.

What is the InChIKey of N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride?

The InChIKey is PJKPZMIGYUQLFQ-AFLFUEMDSA-N. The full InChI is InChI=1S/C31H37ClN6O4.ClH/c1-20(2)18-41-37-21(3)22-7-6-8-24(15-22)42-27-10-9-23(16-25(27)32)36-30-29-26(34-19-35-30)11-13-38(29)14-12-33-28(39)17-31(4,5)40;/h6-11,13,15-16,19-20,40H,12,14,17-18H2,1-5H3,(H,33,39)(H,34,35,36);1H/b37-21-;.

What are the key properties of N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride?

N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride has a molecular weight of 629.59 g/mol, XLogP of 6.72, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 86644864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).