3-[[4-[2-[5-(3-ethyl-2-oxopyrrolidin-1-yl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid

C33H36N6O4 — CID 135328096

About 3-[[4-[2-[5-(3-ethyl-2-oxopyrrolidin-1-yl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid

3-[[4-[2-[5-(3-ethyl-2-oxopyrrolidin-1-yl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid (PubChem CID 135328096) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is 3-[[4-[2-[5-(3-ethyl-2-oxopyrrolidin-1-yl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[5-(3-ethyl-2-oxopyrrolidin-1-yl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid
• PubChem CID: 135328096
• Molecular Formula: C33H36N6O4
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.28
• IUPAC Name: 3-[[4-[2-[5-(3-ethyl-2-oxopyrrolidin-1-yl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid
• SMILES: CCC1CCN(c2cccc3c(Oc4ncccc4-c4ccnc(NC5CC(C)CN(C(=O)O)C5)n4)c(C)ccc23)C1=O
• InChI: InChI=1S/C33H36N6O4/c1-4-22-13-16-39(31(22)40)28-9-5-7-25-24(28)11-10-21(3)29(25)43-30-26(8-6-14-34-30)27-12-15-35-32(37-27)36-23-17-20(2)18-38(19-23)33(41)42/h5-12,14-15,20,22-23H,4,13,16-19H2,1-3H3,(H,41,42)(H,35,36,37)
• InChIKey: UADMSHGUQGWRKI-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[5-(3-ethyl-2-oxopyrrolidin-1-yl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[2-[5-(3-ethyl-2-oxopyrrolidin-1-yl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid (CID 135328096) is 3-[[4-[2-[5-(3-ethyl-2-oxopyrrolidin-1-yl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[2-[5-(3-ethyl-2-oxopyrrolidin-1-yl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[2-[5-(3-ethyl-2-oxopyrrolidin-1-yl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid is CCC1CCN(c2cccc3c(Oc4ncccc4-c4ccnc(NC5CC(C)CN(C(=O)O)C5)n4)c(C)ccc23)C1=O.

What is the InChIKey of 3-[[4-[2-[5-(3-ethyl-2-oxopyrrolidin-1-yl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid?

The InChIKey is UADMSHGUQGWRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-4-22-13-16-39(31(22)40)28-9-5-7-25-24(28)11-10-21(3)29(25)43-30-26(8-6-14-34-30)27-12-15-35-32(37-27)36-23-17-20(2)18-38(19-23)33(41)42/h5-12,14-15,20,22-23H,4,13,16-19H2,1-3H3,(H,41,42)(H,35,36,37).

What are the key properties of 3-[[4-[2-[5-(3-ethyl-2-oxopyrrolidin-1-yl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid?

3-[[4-[2-[5-(3-ethyl-2-oxopyrrolidin-1-yl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid has a molecular weight of 580.69 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[5-(3-ethyl-2-oxopyrrolidin-1-yl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 135328096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).