2-[4-[2-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C35H43N7O2 — CID 165173276

About 2-[4-[2-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[2-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 165173276) has the molecular formula C35H43N7O2 and a molecular weight of 593.78 g/mol. Its IUPAC name is 2-[4-[2-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-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-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 165173276
• Molecular Formula: C35H43N7O2
• Molecular Weight: 593.78 g/mol
• Exact Mass: 593.35
• IUPAC Name: 2-[4-[2-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-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(OC[C@H](C)N(C)C3CCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1CC#N
• InChI: InChI=1S/C35H43N7O2/c1-5-32(43)42-20-19-41(21-28(42)15-17-36)34-29-16-18-40(31-14-7-11-26-10-6-9-24(2)33(26)31)22-30(29)37-35(38-34)44-23-25(3)39(4)27-12-8-13-27/h5-7,9-11,14,25,27-28H,1,8,12-13,15-16,18-23H2,2-4H3/t25-,28?/m0/s1
• InChIKey: FFWKYVCHOMWJDV-ALLRNTDFSA-N
• XLogP: 4.87
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.78
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-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-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 165173276) is 2-[4-[2-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-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-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-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-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-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(OC[C@H](C)N(C)C3CCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[2-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is FFWKYVCHOMWJDV-ALLRNTDFSA-N. The full InChI is InChI=1S/C35H43N7O2/c1-5-32(43)42-20-19-41(21-28(42)15-17-36)34-29-16-18-40(31-14-7-11-26-10-6-9-24(2)33(26)31)22-30(29)37-35(38-34)44-23-25(3)39(4)27-12-8-13-27/h5-7,9-11,14,25,27-28H,1,8,12-13,15-16,18-23H2,2-4H3/t25-,28?/m0/s1.

What are the key properties of 2-[4-[2-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[2-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-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 593.78 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(2S)-2-[cyclobutyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-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 165173276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).