2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide

C35H42N8O3 — CID 134326589

About 2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide

2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide (PubChem CID 134326589) has the molecular formula C35H42N8O3 and a molecular weight of 622.77 g/mol. Its IUPAC name is 2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 134326589
• Molecular Formula: C35H42N8O3
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.34
• IUPAC Name: 2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3CC(=O)N(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N
• InChI: InChI=1S/C35H42N8O3/c1-4-32(44)43-20-19-42(21-26(43)14-16-36)34-29-15-18-41(31-13-7-10-25-9-5-6-12-28(25)31)22-30(29)37-35(38-34)46-24-27-11-8-17-40(27)23-33(45)39(2)3/h4-7,9-10,12-13,26-27H,1,8,11,14-15,17-24H2,2-3H3
• InChIKey: QVMYBYJDLHYLST-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 109.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
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 2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide (CID 134326589) is 2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide is C=CC(=O)N1CCN(c2nc(OCC3CCCN3CC(=O)N(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.

What is the InChIKey of 2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide?

The InChIKey is QVMYBYJDLHYLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N8O3/c1-4-32(44)43-20-19-42(21-26(43)14-16-36)34-29-15-18-41(31-13-7-10-25-9-5-6-12-28(25)31)22-30(29)37-35(38-34)46-24-27-11-8-17-40(27)23-33(45)39(2)3/h4-7,9-10,12-13,26-27H,1,8,11,14-15,17-24H2,2-3H3.

What are the key properties of 2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide?

2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 622.77 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 134326589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).