N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide

C29H40ClN7O3 — CID 163993498

About N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide

N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide (PubChem CID 163993498) has the molecular formula C29H40ClN7O3 and a molecular weight of 570.14 g/mol. Its IUPAC name is N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide
• PubChem CID: 163993498
• Molecular Formula: C29H40ClN7O3
• Molecular Weight: 570.14 g/mol
• Exact Mass: 569.29
• IUPAC Name: N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide
• SMILES: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCNC(C)C4CCl)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C29H40ClN7O3/c1-5-23-28(39)36(3)24-16-32-29(35-26(24)37(23)19-8-6-7-9-19)34-22-11-10-18(14-25(22)40-4)27(38)33-21-12-13-31-17(2)20(21)15-30/h10-11,14,16-17,19-21,23,31H,5-9,12-13,15H2,1-4H3,(H,33,38)(H,32,34,35)
• InChIKey: UCQYWGUCMBRJLZ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.14
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide?

The IUPAC name of N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide (CID 163993498) is N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide.

What is the SMILES notation for N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide?

The canonical SMILES for N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide is CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCNC(C)C4CCl)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide?

The InChIKey is UCQYWGUCMBRJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN7O3/c1-5-23-28(39)36(3)24-16-32-29(35-26(24)37(23)19-8-6-7-9-19)34-22-11-10-18(14-25(22)40-4)27(38)33-21-12-13-31-17(2)20(21)15-30/h10-11,14,16-17,19-21,23,31H,5-9,12-13,15H2,1-4H3,(H,33,38)(H,32,34,35).

What are the key properties of N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide?

N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide has a molecular weight of 570.14 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide is sourced from PubChem (CID 163993498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).