2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1-methylazetidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C34H40ClFN8O2 — CID 165174303

About 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1-methylazetidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1-methylazetidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 165174303) has the molecular formula C34H40ClFN8O2 and a molecular weight of 647.20 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1-methylazetidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1-methylazetidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 165174303
• Molecular Formula: C34H40ClFN8O2
• Molecular Weight: 647.20 g/mol
• Exact Mass: 646.29
• IUPAC Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1-methylazetidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3(CN(C)C)CN(C)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C34H40ClFN8O2/c1-23(36)32(45)44-16-15-43(17-25(44)11-13-37)31-26-12-14-42(29-10-6-8-24-7-5-9-27(35)30(24)29)18-28(26)38-33(39-31)46-22-34(19-40(2)3)20-41(4)21-34/h5-10,25H,1,11-12,14-22H2,2-4H3
• InChIKey: RMROSXQAVOXJKU-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 92.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.20
LogP ≤ 5	4.13
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-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1-methylazetidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1-methylazetidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 165174303) is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1-methylazetidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1-methylazetidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1-methylazetidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3(CN(C)C)CN(C)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1-methylazetidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is RMROSXQAVOXJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClFN8O2/c1-23(36)32(45)44-16-15-43(17-25(44)11-13-37)31-26-12-14-42(29-10-6-8-24-7-5-9-27(35)30(24)29)18-28(26)38-33(39-31)46-22-34(19-40(2)3)20-41(4)21-34/h5-10,25H,1,11-12,14-22H2,2-4H3.

What are the key properties of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1-methylazetidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1-methylazetidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 647.20 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1-methylazetidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 165174303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).