4-[4-amino-2-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide

C31H42N6O4 — CID 159679011

About 4-[4-amino-2-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide

4-[4-amino-2-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide (PubChem CID 159679011) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is 4-[4-amino-2-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methoxy]-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-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide
• PubChem CID: 159679011
• Molecular Formula: C31H42N6O4
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.33
• IUPAC Name: 4-[4-amino-2-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methoxy]-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(OCC2CCN(CCO)C2)nc2c1CCN(c1cc(O)cc3ccccc13)C2
• InChI: InChI=1S/C24H29N5O3.C7H13NO/c25-23-20-6-8-29(22-12-18(31)11-17-3-1-2-4-19(17)22)14-21(20)26-24(27-23)32-15-16-5-7-28(13-16)9-10-30;1-4-7(9)8(5-2)6-3/h1-4,11-12,16,30-31H,5-10,13-15H2,(H2,25,26,27);4H,1,5-6H2,2-3H3
• InChIKey: MUZAWHGJVLTTRP-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methoxy]-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-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide (CID 159679011) is 4-[4-amino-2-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methoxy]-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-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methoxy]-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-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methoxy]-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(OCC2CCN(CCO)C2)nc2c1CCN(c1cc(O)cc3ccccc13)C2.

What is the InChIKey of 4-[4-amino-2-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide?

The InChIKey is MUZAWHGJVLTTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3.C7H13NO/c25-23-20-6-8-29(22-12-18(31)11-17-3-1-2-4-19(17)22)14-21(20)26-24(27-23)32-15-16-5-7-28(13-16)9-10-30;1-4-7(9)8(5-2)6-3/h1-4,11-12,16,30-31H,5-10,13-15H2,(H2,25,26,27);4H,1,5-6H2,2-3H3.

What are the key properties of 4-[4-amino-2-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide?

4-[4-amino-2-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide has a molecular weight of 562.72 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-2-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol;N,N-diethylprop-2-enamide is sourced from PubChem (CID 159679011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).