3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C31H32N6O4 — CID 135327926

About 3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135327926) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is 3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135327926
• Molecular Formula: C31H32N6O4
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.25
• IUPAC Name: 3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(NC(=O)[C@@H]3C[C@H]3C)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1
• InChI: InChI=1S/C31H32N6O4/c1-18-10-11-21-22(7-3-9-25(21)35-28(38)24-16-19(24)2)27(18)41-29-23(8-4-13-32-29)26-12-14-33-30(36-26)34-20-6-5-15-37(17-20)31(39)40/h3-4,7-14,19-20,24H,5-6,15-17H2,1-2H3,(H,35,38)(H,39,40)(H,33,34,36)/t19-,20?,24-/m1/s1
• InChIKey: HHLSNXMJTDOEDC-XARDSYGASA-N
• XLogP: 5.94
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135327926) is 3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NC(=O)[C@@H]3C[C@H]3C)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1.

What is the InChIKey of 3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is HHLSNXMJTDOEDC-XARDSYGASA-N. The full InChI is InChI=1S/C31H32N6O4/c1-18-10-11-21-22(7-3-9-25(21)35-28(38)24-16-19(24)2)27(18)41-29-23(8-4-13-32-29)26-12-14-33-30(36-26)34-20-6-5-15-37(17-20)31(39)40/h3-4,7-14,19-20,24H,5-6,15-17H2,1-2H3,(H,35,38)(H,39,40)(H,33,34,36)/t19-,20?,24-/m1/s1.

What are the key properties of 3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 552.64 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[2-methyl-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135327926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).