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-tert-butylacetamide

C30H35N7O3 — CID 145220387

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-tert-butylacetamide

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-tert-butylacetamide (PubChem CID 145220387) 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-tert-butylacetamide.

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-tert-butylacetamide
• PubChem CID: 145220387
• 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-tert-butylacetamide
• SMILES: [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc3c2CN(C(C)=O)CC3)cc1
• InChI: InChI=1S/C30H35N7O3/c1-19(38)37-13-12-26-25(17-37)29(33-23-10-8-20(9-11-23)22(15-31)16-32)35-28(34-26)21-6-5-7-24(14-21)40-18-27(39)36-30(2,3)4/h5-11,14-16,31H,12-13,17-18,32H2,1-4H3,(H,36,39)(H,33,34,35)/b22-16+,31-15+
• InChIKey: QDCUOJGCPHITKE-RFXVMRFUSA-N
• XLogP: 4.03
• TPSA: 146.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	4.03
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-tert-butylacetamide?

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-tert-butylacetamide (CID 145220387) 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-tert-butylacetamide.

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-tert-butylacetamide?

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-tert-butylacetamide is [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(OCC(=O)NC(C)(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-tert-butylacetamide?

The InChIKey is QDCUOJGCPHITKE-RFXVMRFUSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-19(38)37-13-12-26-25(17-37)29(33-23-10-8-20(9-11-23)22(15-31)16-32)35-28(34-26)21-6-5-7-24(14-21)40-18-27(39)36-30(2,3)4/h5-11,14-16,31H,12-13,17-18,32H2,1-4H3,(H,36,39)(H,33,34,35)/b22-16+,31-15+.

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-tert-butylacetamide?

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-tert-butylacetamide has a molecular weight of 541.66 g/mol, XLogP of 4.03, 8 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-tert-butylacetamide is sourced from PubChem (CID 145220387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).