2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one

C31H34N6O2 — CID 89263668

About 2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one

2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one (PubChem CID 89263668) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one
• PubChem CID: 89263668
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one
• SMILES: C=C(Nc1cc(C(C)(C)C)cc(N)c1O)C(=O)c1ccc(Nc2ccnc(N3CCCC3)n2)c2ccccc12
• InChI: InChI=1S/C31H34N6O2/c1-19(34-26-18-20(31(2,3)4)17-24(32)29(26)39)28(38)23-11-12-25(22-10-6-5-9-21(22)23)35-27-13-14-33-30(36-27)37-15-7-8-16-37/h5-6,9-14,17-18,34,39H,1,7-8,15-16,32H2,2-4H3,(H,33,35,36)
• InChIKey: KWHMDLKELLKPMN-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one?

The IUPAC name of 2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one (CID 89263668) is 2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one is C=C(Nc1cc(C(C)(C)C)cc(N)c1O)C(=O)c1ccc(Nc2ccnc(N3CCCC3)n2)c2ccccc12.

What is the InChIKey of 2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one?

The InChIKey is KWHMDLKELLKPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-19(34-26-18-20(31(2,3)4)17-24(32)29(26)39)28(38)23-11-12-25(22-10-6-5-9-21(22)23)35-27-13-14-33-30(36-27)37-15-7-8-16-37/h5-6,9-14,17-18,34,39H,1,7-8,15-16,32H2,2-4H3,(H,33,35,36).

What are the key properties of 2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one?

2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one has a molecular weight of 522.65 g/mol, XLogP of 6.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89263668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).