(3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C34H38N6O4 — CID 175024759

About (3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 175024759) has the molecular formula C34H38N6O4 and a molecular weight of 594.72 g/mol. Its IUPAC name is (3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 175024759
• Molecular Formula: C34H38N6O4
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.30
• IUPAC Name: (3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(NC(=O)CC3(C)CCCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)O)C2)n1
• InChI: InChI=1S/C34H38N6O4/c1-22-12-13-24-25(9-5-11-27(24)38-29(41)20-34(2)15-3-4-16-34)30(22)44-31-26(10-6-17-35-31)28-14-18-36-32(39-28)37-23-8-7-19-40(21-23)33(42)43/h5-6,9-14,17-18,23H,3-4,7-8,15-16,19-21H2,1-2H3,(H,38,41)(H,42,43)(H,36,37,39)/t23-/m0/s1
• InChIKey: VJUCBQIEBMPITA-QHCPKHFHSA-N
• XLogP: 7.26
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 175024759) is (3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

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

The canonical SMILES for (3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NC(=O)CC3(C)CCCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)O)C2)n1.

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

The InChIKey is VJUCBQIEBMPITA-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H38N6O4/c1-22-12-13-24-25(9-5-11-27(24)38-29(41)20-34(2)15-3-4-16-34)30(22)44-31-26(10-6-17-35-31)28-14-18-36-32(39-28)37-23-8-7-19-40(21-23)33(42)43/h5-6,9-14,17-18,23H,3-4,7-8,15-16,19-21H2,1-2H3,(H,38,41)(H,42,43)(H,36,37,39)/t23-/m0/s1.

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

(3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 594.72 g/mol, XLogP of 7.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175024759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).