2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide

C27H30N6O3 — CID 145220340

About 2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide

2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide (PubChem CID 145220340) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
• PubChem CID: 145220340
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: 2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
• SMILES: [H]/N=C/C(=CN)c1ccc(Nc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc3c2COC3)cc1
• InChI: InChI=1S/C27H30N6O3/c1-27(2,3)33-24(34)16-36-21-6-4-5-18(11-21)25-31-23-15-35-14-22(23)26(32-25)30-20-9-7-17(8-10-20)19(12-28)13-29/h4-13,28H,14-16,29H2,1-3H3,(H,33,34)(H,30,31,32)/b19-13?,28-12+
• InChIKey: HPSJUBDDNLCKJQ-IXNQFACNSA-N
• XLogP: 4.16
• TPSA: 135.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	4.16
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-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide?

The IUPAC name of 2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide (CID 145220340) is 2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide.

What is the SMILES notation for 2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide?

The canonical SMILES for 2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide is [H]/N=C/C(=CN)c1ccc(Nc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc3c2COC3)cc1.

What is the InChIKey of 2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide?

The InChIKey is HPSJUBDDNLCKJQ-IXNQFACNSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-27(2,3)33-24(34)16-36-21-6-4-5-18(11-21)25-31-23-15-35-14-22(23)26(32-25)30-20-9-7-17(8-10-20)19(12-28)13-29/h4-13,28H,14-16,29H2,1-3H3,(H,33,34)(H,30,31,32)/b19-13?,28-12+.

What are the key properties of 2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide?

2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide has a molecular weight of 486.58 g/mol, XLogP of 4.16, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 145220340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).