2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide

C32H40N6O2 — CID 145220296

About 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide

2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide (PubChem CID 145220296) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide
• PubChem CID: 145220296
• Molecular Formula: C32H40N6O2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.32
• IUPAC Name: 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide
• SMILES: [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(OCC(=O)NC(C)CC)c3)nc(CC)c2CC2CCC2)cc1
• InChI: InChI=1S/C32H40N6O2/c1-4-21(3)35-30(39)20-40-27-11-7-10-24(17-27)31-37-29(5-2)28(16-22-8-6-9-22)32(38-31)36-26-14-12-23(13-15-26)25(18-33)19-34/h7,10-15,17-19,21-22,33H,4-6,8-9,16,20,34H2,1-3H3,(H,35,39)(H,36,37,38)/b25-19+,33-18+
• InChIKey: LNPQVSKAMPUPIH-FUIGOAJBSA-N
• XLogP: 6.03
• TPSA: 126.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide?

The IUPAC name of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide (CID 145220296) is 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide.

What is the SMILES notation for 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide?

The canonical SMILES for 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide is [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(OCC(=O)NC(C)CC)c3)nc(CC)c2CC2CCC2)cc1.

What is the InChIKey of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide?

The InChIKey is LNPQVSKAMPUPIH-FUIGOAJBSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-4-21(3)35-30(39)20-40-27-11-7-10-24(17-27)31-37-29(5-2)28(16-22-8-6-9-22)32(38-31)36-26-14-12-23(13-15-26)25(18-33)19-34/h7,10-15,17-19,21-22,33H,4-6,8-9,16,20,34H2,1-3H3,(H,35,39)(H,36,37,38)/b25-19+,33-18+.

What are the key properties of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide?

2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide has a molecular weight of 540.71 g/mol, XLogP of 6.03, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide is sourced from PubChem (CID 145220296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).