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

C30H34N6O5S — CID 135327540

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

(3S)-3-[[4-[2-[2-methyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135327540) has the molecular formula C30H34N6O5S and a molecular weight of 590.71 g/mol. Its IUPAC name is (3S)-3-[[4-[2-[2-methyl-5-(2-methylpropylsulfonylamino)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-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135327540
• Molecular Formula: C30H34N6O5S
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.23
• IUPAC Name: (3S)-3-[[4-[2-[2-methyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(NS(=O)(=O)CC(C)C)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)O)C2)n1
• InChI: InChI=1S/C30H34N6O5S/c1-19(2)18-42(39,40)35-26-10-4-8-23-22(26)12-11-20(3)27(23)41-28-24(9-5-14-31-28)25-13-15-32-29(34-25)33-21-7-6-16-36(17-21)30(37)38/h4-5,8-15,19,21,35H,6-7,16-18H2,1-3H3,(H,37,38)(H,32,33,34)/t21-/m0/s1
• InChIKey: BGEMCZFXKIURNE-NRFANRHFSA-N
• XLogP: 5.74
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[2-[2-methyl-5-(2-methylpropylsulfonylamino)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-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135327540) is (3S)-3-[[4-[2-[2-methyl-5-(2-methylpropylsulfonylamino)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-methylpropylsulfonylamino)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-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NS(=O)(=O)CC(C)C)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)O)C2)n1.

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

The InChIKey is BGEMCZFXKIURNE-NRFANRHFSA-N. The full InChI is InChI=1S/C30H34N6O5S/c1-19(2)18-42(39,40)35-26-10-4-8-23-22(26)12-11-20(3)27(23)41-28-24(9-5-14-31-28)25-13-15-32-29(34-25)33-21-7-6-16-36(17-21)30(37)38/h4-5,8-15,19,21,35H,6-7,16-18H2,1-3H3,(H,37,38)(H,32,33,34)/t21-/m0/s1.

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

(3S)-3-[[4-[2-[2-methyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 590.71 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 (3S)-3-[[4-[2-[2-methyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135327540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).