7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C29H37ClN6O — CID 178000319

About 7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 178000319) has the molecular formula C29H37ClN6O and a molecular weight of 521.11 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 178000319
• Molecular Formula: C29H37ClN6O
• Molecular Weight: 521.11 g/mol
• Exact Mass: 520.27
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: CCN1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
• InChI: InChI=1S/C29H37ClN6O/c1-3-34-15-17-35(18-16-34)28-23-12-14-36(26-11-5-8-21-7-4-10-24(30)27(21)26)19-25(23)31-29(32-28)37-20-22-9-6-13-33(22)2/h4-5,7-8,10-11,22H,3,6,9,12-20H2,1-2H3
• InChIKey: OZBDGJPSIHWNIG-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 47.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.11
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 178000319) is 7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CCN1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is OZBDGJPSIHWNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O/c1-3-34-15-17-35(18-16-34)28-23-12-14-36(26-11-5-8-21-7-4-10-24(30)27(21)26)19-25(23)31-29(32-28)37-20-22-9-6-13-33(22)2/h4-5,7-8,10-11,22H,3,6,9,12-20H2,1-2H3.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 521.11 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 178000319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).