tert-butyl 3-[[4-[2-[5-[methoxymethyl-[(1S)-1-phenylethyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C40H46N6O6S — CID 135326890

About tert-butyl 3-[[4-[2-[5-[methoxymethyl-[(1S)-1-phenylethyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-[5-[methoxymethyl-[(1S)-1-phenylethyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135326890) has the molecular formula C40H46N6O6S and a molecular weight of 738.91 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[5-[methoxymethyl-[(1S)-1-phenylethyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-[5-[methoxymethyl-[(1S)-1-phenylethyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135326890
• Molecular Formula: C40H46N6O6S
• Molecular Weight: 738.91 g/mol
• Exact Mass: 738.32
• IUPAC Name: tert-butyl 3-[[4-[2-[5-[methoxymethyl-[(1S)-1-phenylethyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: COCN(c1cccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12)S(=O)(=O)[C@@H](C)c1ccccc1
• InChI: InChI=1S/C40H46N6O6S/c1-27-19-20-31-32(16-10-18-35(31)46(26-50-6)53(48,49)28(2)29-13-8-7-9-14-29)36(27)51-37-33(17-11-22-41-37)34-21-23-42-38(44-34)43-30-15-12-24-45(25-30)39(47)52-40(3,4)5/h7-11,13-14,16-23,28,30H,12,15,24-26H2,1-6H3,(H,42,43,44)/t28-,30?/m0/s1
• InChIKey: IXHSULSFWANCOL-MBCWZBCWSA-N
• XLogP: 8.11
• TPSA: 136.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.91
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[5-[methoxymethyl-[(1S)-1-phenylethyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2-[5-[methoxymethyl-[(1S)-1-phenylethyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135326890) is tert-butyl 3-[[4-[2-[5-[methoxymethyl-[(1S)-1-phenylethyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[2-[5-[methoxymethyl-[(1S)-1-phenylethyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-[5-[methoxymethyl-[(1S)-1-phenylethyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is COCN(c1cccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12)S(=O)(=O)[C@@H](C)c1ccccc1.

What is the InChIKey of tert-butyl 3-[[4-[2-[5-[methoxymethyl-[(1S)-1-phenylethyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is IXHSULSFWANCOL-MBCWZBCWSA-N. The full InChI is InChI=1S/C40H46N6O6S/c1-27-19-20-31-32(16-10-18-35(31)46(26-50-6)53(48,49)28(2)29-13-8-7-9-14-29)36(27)51-37-33(17-11-22-41-37)34-21-23-42-38(44-34)43-30-15-12-24-45(25-30)39(47)52-40(3,4)5/h7-11,13-14,16-23,28,30H,12,15,24-26H2,1-6H3,(H,42,43,44)/t28-,30?/m0/s1.

What are the key properties of tert-butyl 3-[[4-[2-[5-[methoxymethyl-[(1S)-1-phenylethyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[4-[2-[5-[methoxymethyl-[(1S)-1-phenylethyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 738.91 g/mol, XLogP of 8.11, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[5-[methoxymethyl-[(1S)-1-phenylethyl]sulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135326890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).