4-[4-amino-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide

C32H42N6O4 — CID 157446362

About 4-[4-amino-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide

4-[4-amino-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide (PubChem CID 157446362) has the molecular formula C32H42N6O4 and a molecular weight of 574.73 g/mol. Its IUPAC name is 4-[4-amino-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide.

Molecular Properties

• Compound Name: 4-[4-amino-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide
• PubChem CID: 157446362
• Molecular Formula: C32H42N6O4
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.33
• IUPAC Name: 4-[4-amino-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide
• SMILES: C=CC(=O)N(CC)CC.Nc1nc(OCCCN2C[C@@H]3C[C@H]2CO3)nc2c1CCN(c1cc(O)cc3ccccc13)C2
• InChI: InChI=1S/C25H29N5O3.C7H13NO/c26-24-21-6-8-30(23-12-18(31)10-16-4-1-2-5-20(16)23)14-22(21)27-25(28-24)32-9-3-7-29-13-19-11-17(29)15-33-19;1-4-7(9)8(5-2)6-3/h1-2,4-5,10,12,17,19,31H,3,6-9,11,13-15H2,(H2,26,27,28);4H,1,5-6H2,2-3H3/t17-,19-;/m0./s1
• InChIKey: BSGRCSWZHREKEF-QQTWVUFVSA-N
• XLogP: 3.76
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide?

The IUPAC name of 4-[4-amino-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide (CID 157446362) is 4-[4-amino-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide.

What is the SMILES notation for 4-[4-amino-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide?

The canonical SMILES for 4-[4-amino-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide is C=CC(=O)N(CC)CC.Nc1nc(OCCCN2C[C@@H]3C[C@H]2CO3)nc2c1CCN(c1cc(O)cc3ccccc13)C2.

What is the InChIKey of 4-[4-amino-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide?

The InChIKey is BSGRCSWZHREKEF-QQTWVUFVSA-N. The full InChI is InChI=1S/C25H29N5O3.C7H13NO/c26-24-21-6-8-30(23-12-18(31)10-16-4-1-2-5-20(16)23)14-22(21)27-25(28-24)32-9-3-7-29-13-19-11-17(29)15-33-19;1-4-7(9)8(5-2)6-3/h1-2,4-5,10,12,17,19,31H,3,6-9,11,13-15H2,(H2,26,27,28);4H,1,5-6H2,2-3H3/t17-,19-;/m0./s1.

What are the key properties of 4-[4-amino-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide?

4-[4-amino-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide has a molecular weight of 574.73 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide is sourced from PubChem (CID 157446362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).