4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide

C29H41N7O4 — CID 59139944

About 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide (PubChem CID 59139944) has the molecular formula C29H41N7O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
• PubChem CID: 59139944
• Molecular Formula: C29H41N7O4
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.32
• IUPAC Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(CCO)CC4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C29H41N7O4/c1-4-23-28(39)34(2)24-18-30-29(33-26(24)36(23)21-7-5-6-8-21)32-22-10-9-19(17-25(22)40-3)27(38)31-20-11-13-35(14-12-20)15-16-37/h9-10,17-18,20-21,23,37H,4-8,11-16H2,1-3H3,(H,31,38)(H,30,32,33)/t23-/m1/s1
• InChIKey: SCDXUMNLKYEYFE-HSZRJFAPSA-N
• XLogP: 2.92
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide?

The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide (CID 59139944) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide.

What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide?

The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(CCO)CC4)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide?

The InChIKey is SCDXUMNLKYEYFE-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H41N7O4/c1-4-23-28(39)34(2)24-18-30-29(33-26(24)36(23)21-7-5-6-8-21)32-22-10-9-19(17-25(22)40-3)27(38)31-20-11-13-35(14-12-20)15-16-37/h9-10,17-18,20-21,23,37H,4-8,11-16H2,1-3H3,(H,31,38)(H,30,32,33)/t23-/m1/s1.

What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide?

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide has a molecular weight of 551.69 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide is sourced from PubChem (CID 59139944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).