2-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-[[1-(methoxymethyl)cyclobutyl]-methylamino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C35H42ClN7O3 — CID 156729869

About 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-[[1-(methoxymethyl)cyclobutyl]-methylamino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-[[1-(methoxymethyl)cyclobutyl]-methylamino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156729869) has the molecular formula C35H42ClN7O3 and a molecular weight of 644.22 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-[[1-(methoxymethyl)cyclobutyl]-methylamino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-[[1-(methoxymethyl)cyclobutyl]-methylamino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 156729869
• Molecular Formula: C35H42ClN7O3
• Molecular Weight: 644.22 g/mol
• Exact Mass: 643.30
• IUPAC Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-[[1-(methoxymethyl)cyclobutyl]-methylamino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN(C)C3(COC)CCC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C35H42ClN7O3/c1-4-31(44)43-19-18-42(22-26(43)12-16-37)33-27-13-17-41(30-11-6-9-25-8-5-10-28(36)32(25)30)23-29(27)38-34(39-33)46-21-20-40(2)35(24-45-3)14-7-15-35/h4-6,8-11,26H,1,7,12-15,17-24H2,2-3H3
• InChIKey: YWDXFDROZJAWMF-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.22
LogP ≤ 5	4.84
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-[2-[[1-(methoxymethyl)cyclobutyl]-methylamino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-[[1-(methoxymethyl)cyclobutyl]-methylamino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156729869) is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-[[1-(methoxymethyl)cyclobutyl]-methylamino]ethoxy]-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-[7-(8-chloronaphthalen-1-yl)-2-[2-[[1-(methoxymethyl)cyclobutyl]-methylamino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-[[1-(methoxymethyl)cyclobutyl]-methylamino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCN(C)C3(COC)CCC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N.

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

The InChIKey is YWDXFDROZJAWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN7O3/c1-4-31(44)43-19-18-42(22-26(43)12-16-37)33-27-13-17-41(30-11-6-9-25-8-5-10-28(36)32(25)30)23-29(27)38-34(39-33)46-21-20-40(2)35(24-45-3)14-7-15-35/h4-6,8-11,26H,1,7,12-15,17-24H2,2-3H3.

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

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-[[1-(methoxymethyl)cyclobutyl]-methylamino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 644.22 g/mol, XLogP of 4.84, 11 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-[2-[[1-(methoxymethyl)cyclobutyl]-methylamino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156729869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).