4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C31H37N5O3S — CID 157419314

About 4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 157419314) has the molecular formula C31H37N5O3S and a molecular weight of 559.74 g/mol. Its IUPAC name is 4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• PubChem CID: 157419314
• Molecular Formula: C31H37N5O3S
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.26
• IUPAC Name: 4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• SMILES: CCCS(=O)(=O)Cc1cccc2c(Oc3ncc(CC)cc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12
• InChI: InChI=1S/C31H37N5O3S/c1-4-16-40(37,38)20-23-8-6-10-26-25(23)12-11-21(3)29(26)39-30-27(17-22(5-2)18-34-30)28-13-15-33-31(36-28)35-24-9-7-14-32-19-24/h6,8,10-13,15,17-18,24,32H,4-5,7,9,14,16,19-20H2,1-3H3,(H,33,35,36)/t24-/m0/s1
• InChIKey: CTCCYRSGEDXJIR-DEOSSOPVSA-N
• XLogP: 5.84
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 157419314) is 4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is CCCS(=O)(=O)Cc1cccc2c(Oc3ncc(CC)cc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12.

What is the InChIKey of 4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The InChIKey is CTCCYRSGEDXJIR-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H37N5O3S/c1-4-16-40(37,38)20-23-8-6-10-26-25(23)12-11-21(3)29(26)39-30-27(17-22(5-2)18-34-30)28-13-15-33-31(36-28)35-24-9-7-14-32-19-24/h6,8,10-13,15,17-18,24,32H,4-5,7,9,14,16,19-20H2,1-3H3,(H,33,35,36)/t24-/m0/s1.

What are the key properties of 4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 559.74 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-ethyl-2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 157419314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).