2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide

C33H41N7O3 — CID 145220401

About 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide

2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide (PubChem CID 145220401) has the molecular formula C33H41N7O3 and a molecular weight of 583.74 g/mol. Its IUPAC name is 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide
• PubChem CID: 145220401
• Molecular Formula: C33H41N7O3
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.33
• IUPAC Name: 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide
• SMILES: [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(OCC(=O)NC(CC)CC)c3)nc3c2CN(C(=O)C(C)C)CC3)cc1
• InChI: InChI=1S/C33H41N7O3/c1-5-25(6-2)36-30(41)20-43-27-9-7-8-23(16-27)31-38-29-14-15-40(33(42)21(3)4)19-28(29)32(39-31)37-26-12-10-22(11-13-26)24(17-34)18-35/h7-13,16-18,21,25,34H,5-6,14-15,19-20,35H2,1-4H3,(H,36,41)(H,37,38,39)/b24-18+,34-17+
• InChIKey: SEFHKPVWNQOLOK-GXPJSGKRSA-N
• XLogP: 5.06
• TPSA: 146.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide?

The IUPAC name of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide (CID 145220401) is 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide.

What is the SMILES notation for 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide?

The canonical SMILES for 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide is [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(OCC(=O)NC(CC)CC)c3)nc3c2CN(C(=O)C(C)C)CC3)cc1.

What is the InChIKey of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide?

The InChIKey is SEFHKPVWNQOLOK-GXPJSGKRSA-N. The full InChI is InChI=1S/C33H41N7O3/c1-5-25(6-2)36-30(41)20-43-27-9-7-8-23(16-27)31-38-29-14-15-40(33(42)21(3)4)19-28(29)32(39-31)37-26-12-10-22(11-13-26)24(17-34)18-35/h7-13,16-18,21,25,34H,5-6,14-15,19-20,35H2,1-4H3,(H,36,41)(H,37,38,39)/b24-18+,34-17+.

What are the key properties of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide?

2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide has a molecular weight of 583.74 g/mol, XLogP of 5.06, 12 rotatable bonds, 4 hydrogen bond donors, and 8 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]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide is sourced from PubChem (CID 145220401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).