2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane

C29H35ClN6O — CID 166148661

About 2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane

2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane (PubChem CID 166148661) has the molecular formula C29H35ClN6O and a molecular weight of 519.09 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane.

Molecular Properties

• Compound Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane
• PubChem CID: 166148661
• Molecular Formula: C29H35ClN6O
• Molecular Weight: 519.09 g/mol
• Exact Mass: 518.26
• IUPAC Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane
• SMILES: CC.CCC(=O)N1CCN(c2nc(C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C27H29ClN6O.C2H6/c1-3-25(35)34-15-14-33(16-20(34)10-12-29)27-21-11-13-32(17-23(21)30-18(2)31-27)24-9-5-7-19-6-4-8-22(28)26(19)24;1-2/h4-9,20H,3,10-11,13-17H2,1-2H3;1-2H3
• InChIKey: OSWWQMSZDZXESV-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 76.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.09
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane?

The IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane (CID 166148661) is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane.

What is the SMILES notation for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane?

The canonical SMILES for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane is CC.CCC(=O)N1CCN(c2nc(C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane?

The InChIKey is OSWWQMSZDZXESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O.C2H6/c1-3-25(35)34-15-14-33(16-20(34)10-12-29)27-21-11-13-32(17-23(21)30-18(2)31-27)24-9-5-7-19-6-4-8-22(28)26(19)24;1-2/h4-9,20H,3,10-11,13-17H2,1-2H3;1-2H3.

What are the key properties of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane?

2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane has a molecular weight of 519.09 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane is sourced from PubChem (CID 166148661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).