2-[4-[2-[2-[cyclobutyl(methyl)amino]ethoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile

C34H41F2N7O2 — CID 163878908

About 2-[4-[2-[2-[cyclobutyl(methyl)amino]ethoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile

2-[4-[2-[2-[cyclobutyl(methyl)amino]ethoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile (PubChem CID 163878908) has the molecular formula C34H41F2N7O2 and a molecular weight of 617.75 g/mol. Its IUPAC name is 2-[4-[2-[2-[cyclobutyl(methyl)amino]ethoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[cyclobutyl(methyl)amino]ethoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 163878908
• Molecular Formula: C34H41F2N7O2
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.33
• IUPAC Name: 2-[4-[2-[2-[cyclobutyl(methyl)amino]ethoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile
• SMILES: Cc1c(F)ccc2cccc(N3CCc4c(nc(OCCN(C)C5CCC5)nc4N4CCN(C(=O)C(C)F)C(CC#N)C4)C3)c12
• InChI: InChI=1S/C34H41F2N7O2/c1-22-28(36)11-10-24-6-4-9-30(31(22)24)41-15-13-27-29(21-41)38-34(45-19-18-40(3)25-7-5-8-25)39-32(27)42-16-17-43(33(44)23(2)35)26(20-42)12-14-37/h4,6,9-11,23,25-26H,5,7-8,12-13,15-21H2,1-3H3
• InChIKey: PRJIDCVJYWGMGB-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[cyclobutyl(methyl)amino]ethoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[2-[cyclobutyl(methyl)amino]ethoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile (CID 163878908) is 2-[4-[2-[2-[cyclobutyl(methyl)amino]ethoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[2-[2-[cyclobutyl(methyl)amino]ethoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[2-[cyclobutyl(methyl)amino]ethoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile is Cc1c(F)ccc2cccc(N3CCc4c(nc(OCCN(C)C5CCC5)nc4N4CCN(C(=O)C(C)F)C(CC#N)C4)C3)c12.

What is the InChIKey of 2-[4-[2-[2-[cyclobutyl(methyl)amino]ethoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile?

The InChIKey is PRJIDCVJYWGMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F2N7O2/c1-22-28(36)11-10-24-6-4-9-30(31(22)24)41-15-13-27-29(21-41)38-34(45-19-18-40(3)25-7-5-8-25)39-32(27)42-16-17-43(33(44)23(2)35)26(20-42)12-14-37/h4,6,9-11,23,25-26H,5,7-8,12-13,15-21H2,1-3H3.

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

2-[4-[2-[2-[cyclobutyl(methyl)amino]ethoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile has a molecular weight of 617.75 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[cyclobutyl(methyl)amino]ethoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163878908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).