[2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone

C28H32ClN5O — CID 46050600

About [2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone

[2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone (PubChem CID 46050600) has the molecular formula C28H32ClN5O and a molecular weight of 490.05 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone.

Molecular Properties

• Compound Name: [2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone
• PubChem CID: 46050600
• Molecular Formula: C28H32ClN5O
• Molecular Weight: 490.05 g/mol
• Exact Mass: 489.23
• IUPAC Name: [2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone
• SMILES: CC1CCN(c2nc(N(C)Cc3ccccc3)nc3c2CN(C(=O)c2ccc(Cl)cc2)CC3)CC1
• InChI: InChI=1S/C28H32ClN5O/c1-20-12-15-33(16-13-20)26-24-19-34(27(35)22-8-10-23(29)11-9-22)17-14-25(24)30-28(31-26)32(2)18-21-6-4-3-5-7-21/h3-11,20H,12-19H2,1-2H3
• InChIKey: UGULVSXCTKDFSH-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 52.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.05
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone?

The IUPAC name of [2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone (CID 46050600) is [2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone.

What is the SMILES notation for [2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone?

The canonical SMILES for [2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone is CC1CCN(c2nc(N(C)Cc3ccccc3)nc3c2CN(C(=O)c2ccc(Cl)cc2)CC3)CC1.

What is the InChIKey of [2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone?

The InChIKey is UGULVSXCTKDFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O/c1-20-12-15-33(16-13-20)26-24-19-34(27(35)22-8-10-23(29)11-9-22)17-14-25(24)30-28(31-26)32(2)18-21-6-4-3-5-7-21/h3-11,20H,12-19H2,1-2H3.

What are the key properties of [2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone?

[2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone has a molecular weight of 490.05 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 46050600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).