2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C34H41IN6O2 — CID 163497506

About 2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163497506) has the molecular formula C34H41IN6O2 and a molecular weight of 692.65 g/mol. Its IUPAC name is 2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163497506
• Molecular Formula: C34H41IN6O2
• Molecular Weight: 692.65 g/mol
• Exact Mass: 692.23
• IUPAC Name: 2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCCI3CCCCCC3)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N
• InChI: InChI=1S/C34H41IN6O2/c1-2-32(42)41-22-21-40(24-27(41)14-19-36)33-29-15-20-39(31-13-9-11-26-10-5-6-12-28(26)31)25-30(29)37-34(38-33)43-23-18-35-16-7-3-4-8-17-35/h2,5-6,9-13,27H,1,3-4,7-8,14-18,20-25H2
• InChIKey: CRYWKYXBULQFOL-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.65
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163497506) is 2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCI3CCCCCC3)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is CRYWKYXBULQFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41IN6O2/c1-2-32(42)41-22-21-40(24-27(41)14-19-36)33-29-15-20-39(31-13-9-11-26-10-5-6-12-28(26)31)25-30(29)37-34(38-33)43-23-18-35-16-7-3-4-8-17-35/h2,5-6,9-13,27H,1,3-4,7-8,14-18,20-25H2.

What are the key properties of 2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 692.65 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-(1λ3-iodepan-1-yl)ethoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163497506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).