3-[[4-[2-[2-methyl-5-(spiro[3.3]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C34H36N6O4 — CID 135327247

About 3-[[4-[2-[2-methyl-5-(spiro[3.3]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[2-[2-methyl-5-(spiro[3.3]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135327247) has the molecular formula C34H36N6O4 and a molecular weight of 592.70 g/mol. Its IUPAC name is 3-[[4-[2-[2-methyl-5-(spiro[3.3]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[2-methyl-5-(spiro[3.3]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135327247
• Molecular Formula: C34H36N6O4
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.28
• IUPAC Name: 3-[[4-[2-[2-methyl-5-(spiro[3.3]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(NC(=O)C3CC4(CCC4)C3)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1
• InChI: InChI=1S/C34H36N6O4/c1-21-10-11-24-25(7-2-9-27(24)38-30(41)22-18-34(19-22)13-5-14-34)29(21)44-31-26(8-3-15-35-31)28-12-16-36-32(39-28)37-23-6-4-17-40(20-23)33(42)43/h2-3,7-12,15-16,22-23H,4-6,13-14,17-20H2,1H3,(H,38,41)(H,42,43)(H,36,37,39)
• InChIKey: SEBQTMCINASBJI-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	6.87
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-(spiro[3.3]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[2-[2-methyl-5-(spiro[3.3]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135327247) is 3-[[4-[2-[2-methyl-5-(spiro[3.3]heptane-2-carbonylamino)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-(spiro[3.3]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[2-[2-methyl-5-(spiro[3.3]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NC(=O)C3CC4(CCC4)C3)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1.

What is the InChIKey of 3-[[4-[2-[2-methyl-5-(spiro[3.3]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is SEBQTMCINASBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4/c1-21-10-11-24-25(7-2-9-27(24)38-30(41)22-18-34(19-22)13-5-14-34)29(21)44-31-26(8-3-15-35-31)28-12-16-36-32(39-28)37-23-6-4-17-40(20-23)33(42)43/h2-3,7-12,15-16,22-23H,4-6,13-14,17-20H2,1H3,(H,38,41)(H,42,43)(H,36,37,39).

What are the key properties of 3-[[4-[2-[2-methyl-5-(spiro[3.3]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

3-[[4-[2-[2-methyl-5-(spiro[3.3]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 592.70 g/mol, XLogP of 6.87, 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-(spiro[3.3]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135327247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).