(3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C29H31N7O5S — CID 135328194

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

(3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135328194) has the molecular formula C29H31N7O5S and a molecular weight of 589.68 g/mol. Its IUPAC name is (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135328194
• Molecular Formula: C29H31N7O5S
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.21
• IUPAC Name: (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(NS(=O)(=O)N3CCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)O)C2)n1
• InChI: InChI=1S/C29H31N7O5S/c1-19-10-11-21-22(7-2-9-25(21)34-42(39,40)36-16-5-17-36)26(19)41-27-23(8-3-13-30-27)24-12-14-31-28(33-24)32-20-6-4-15-35(18-20)29(37)38/h2-3,7-14,20,34H,4-6,15-18H2,1H3,(H,37,38)(H,31,32,33)/t20-/m0/s1
• InChIKey: GZFZKADRWSIDHB-FQEVSTJZSA-N
• XLogP: 4.71
• TPSA: 149.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135328194) is (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

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

The canonical SMILES for (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NS(=O)(=O)N3CCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)O)C2)n1.

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

The InChIKey is GZFZKADRWSIDHB-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31N7O5S/c1-19-10-11-21-22(7-2-9-25(21)34-42(39,40)36-16-5-17-36)26(19)41-27-23(8-3-13-30-27)24-12-14-31-28(33-24)32-20-6-4-15-35(18-20)29(37)38/h2-3,7-14,20,34H,4-6,15-18H2,1H3,(H,37,38)(H,31,32,33)/t20-/m0/s1.

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

(3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 589.68 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135328194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).