3-[[4-[2-[5-[(2-cyclopropyl-2-oxoethyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C31H32N6O4 — CID 135328357

About 3-[[4-[2-[5-[(2-cyclopropyl-2-oxoethyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[2-[5-[(2-cyclopropyl-2-oxoethyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135328357) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is 3-[[4-[2-[5-[(2-cyclopropyl-2-oxoethyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[5-[(2-cyclopropyl-2-oxoethyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135328357
• Molecular Formula: C31H32N6O4
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.25
• IUPAC Name: 3-[[4-[2-[5-[(2-cyclopropyl-2-oxoethyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(NCC(=O)C3CC3)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1
• InChI: InChI=1S/C31H32N6O4/c1-19-9-12-22-23(6-2-8-25(22)34-17-27(38)20-10-11-20)28(19)41-29-24(7-3-14-32-29)26-13-15-33-30(36-26)35-21-5-4-16-37(18-21)31(39)40/h2-3,6-9,12-15,20-21,34H,4-5,10-11,16-18H2,1H3,(H,39,40)(H,33,35,36)
• InChIKey: CEEYOZQTIFEEQN-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[2-[5-[(2-cyclopropyl-2-oxoethyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135328357) is 3-[[4-[2-[5-[(2-cyclopropyl-2-oxoethyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

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

The canonical SMILES for 3-[[4-[2-[5-[(2-cyclopropyl-2-oxoethyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NCC(=O)C3CC3)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1.

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

The InChIKey is CEEYOZQTIFEEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-19-9-12-22-23(6-2-8-25(22)34-17-27(38)20-10-11-20)28(19)41-29-24(7-3-14-32-29)26-13-15-33-30(36-26)35-21-5-4-16-37(18-21)31(39)40/h2-3,6-9,12-15,20-21,34H,4-5,10-11,16-18H2,1H3,(H,39,40)(H,33,35,36).

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

3-[[4-[2-[5-[(2-cyclopropyl-2-oxoethyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 552.64 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[5-[(2-cyclopropyl-2-oxoethyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135328357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).