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

C31H37N7O3 — CID 145220357

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

2-[3-[6-acetyl-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide (PubChem CID 145220357) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 2-[3-[6-acetyl-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-[6-acetyl-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide
• PubChem CID: 145220357
• Molecular Formula: C31H37N7O3
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.30
• IUPAC Name: 2-[3-[6-acetyl-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-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(C)=O)CC3)cc1
• InChI: InChI=1S/C31H37N7O3/c1-4-24(5-2)34-29(40)19-41-26-8-6-7-22(15-26)30-36-28-13-14-38(20(3)39)18-27(28)31(37-30)35-25-11-9-21(10-12-25)23(16-32)17-33/h6-12,15-17,24,32H,4-5,13-14,18-19,33H2,1-3H3,(H,34,40)(H,35,36,37)/b23-17+,32-16+
• InChIKey: JAIRQUWKKCEUIE-XWFYHJAYSA-N
• XLogP: 4.42
• TPSA: 146.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.42
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-[6-acetyl-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide?

The IUPAC name of 2-[3-[6-acetyl-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide (CID 145220357) is 2-[3-[6-acetyl-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide.

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

The canonical SMILES for 2-[3-[6-acetyl-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-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(C)=O)CC3)cc1.

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

The InChIKey is JAIRQUWKKCEUIE-XWFYHJAYSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-4-24(5-2)34-29(40)19-41-26-8-6-7-22(15-26)30-36-28-13-14-38(20(3)39)18-27(28)31(37-30)35-25-11-9-21(10-12-25)23(16-32)17-33/h6-12,15-17,24,32H,4-5,13-14,18-19,33H2,1-3H3,(H,34,40)(H,35,36,37)/b23-17+,32-16+.

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

2-[3-[6-acetyl-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide has a molecular weight of 555.68 g/mol, XLogP of 4.42, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-acetyl-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide is sourced from PubChem (CID 145220357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).