tert-butyl 4-methyl-3-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H42N6O5S — CID 135326631

About tert-butyl 4-methyl-3-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-methyl-3-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135326631) has the molecular formula C34H42N6O5S and a molecular weight of 646.81 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-methyl-3-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135326631
• Molecular Formula: C34H42N6O5S
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.29
• IUPAC Name: tert-butyl 4-methyl-3-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CCCS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(NC4CN(C(=O)OC(C)(C)C)CCC4C)n3)c(C)ccc12
• InChI: InChI=1S/C34H42N6O5S/c1-7-20-46(42,43)39-28-12-8-10-25-24(28)14-13-23(3)30(25)44-31-26(11-9-17-35-31)27-15-18-36-32(37-27)38-29-21-40(19-16-22(29)2)33(41)45-34(4,5)6/h8-15,17-18,22,29,39H,7,16,19-21H2,1-6H3,(H,36,37,38)
• InChIKey: YAKBJHVNWBRWNN-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-methyl-3-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135326631) is tert-butyl 4-methyl-3-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-methyl-3-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-methyl-3-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCCS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(NC4CN(C(=O)OC(C)(C)C)CCC4C)n3)c(C)ccc12.

What is the InChIKey of tert-butyl 4-methyl-3-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is YAKBJHVNWBRWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O5S/c1-7-20-46(42,43)39-28-12-8-10-25-24(28)14-13-23(3)30(25)44-31-26(11-9-17-35-31)27-15-18-36-32(37-27)38-29-21-40(19-16-22(29)2)33(41)45-34(4,5)6/h8-15,17-18,22,29,39H,7,16,19-21H2,1-6H3,(H,36,37,38).

What are the key properties of tert-butyl 4-methyl-3-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-methyl-3-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 646.81 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-methyl-3-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135326631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).