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-(2-methylpropyl)acetamide

C30H35N7O3 — CID 145220321

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-(2-methylpropyl)acetamide

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-(2-methylpropyl)acetamide (PubChem CID 145220321) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 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-(2-methylpropyl)acetamide.

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-(2-methylpropyl)acetamide
• PubChem CID: 145220321
• Molecular Formula: C30H35N7O3
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.28
• 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-(2-methylpropyl)acetamide
• SMILES: [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(OCC(=O)NCC(C)C)c3)nc3c2CN(C(C)=O)CC3)cc1
• InChI: InChI=1S/C30H35N7O3/c1-19(2)16-33-28(39)18-40-25-6-4-5-22(13-25)29-35-27-11-12-37(20(3)38)17-26(27)30(36-29)34-24-9-7-21(8-10-24)23(14-31)15-32/h4-10,13-15,19,31H,11-12,16-18,32H2,1-3H3,(H,33,39)(H,34,35,36)/b23-15+,31-14+
• InChIKey: YSWYUJWACSMLJI-RFLMPDCYSA-N
• XLogP: 3.89
• TPSA: 146.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	3.89
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-(2-methylpropyl)acetamide?

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-(2-methylpropyl)acetamide (CID 145220321) 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-(2-methylpropyl)acetamide.

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-(2-methylpropyl)acetamide?

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-(2-methylpropyl)acetamide is [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(OCC(=O)NCC(C)C)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-(2-methylpropyl)acetamide?

The InChIKey is YSWYUJWACSMLJI-RFLMPDCYSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-19(2)16-33-28(39)18-40-25-6-4-5-22(13-25)29-35-27-11-12-37(20(3)38)17-26(27)30(36-29)34-24-9-7-21(8-10-24)23(14-31)15-32/h4-10,13-15,19,31H,11-12,16-18,32H2,1-3H3,(H,33,39)(H,34,35,36)/b23-15+,31-14+.

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-(2-methylpropyl)acetamide?

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-(2-methylpropyl)acetamide has a molecular weight of 541.66 g/mol, XLogP of 3.89, 10 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-(2-methylpropyl)acetamide is sourced from PubChem (CID 145220321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).