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

C34H40N6O5S — CID 158576884

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

tert-butyl (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 158576884) has the molecular formula C34H40N6O5S and a molecular weight of 644.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 158576884
• Molecular Formula: C34H40N6O5S
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.28
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(CS(=O)(=O)N3CCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C34H40N6O5S/c1-23-13-14-26-24(22-46(42,43)40-19-8-20-40)9-5-11-27(26)30(23)44-31-28(12-6-16-35-31)29-15-17-36-32(38-29)37-25-10-7-18-39(21-25)33(41)45-34(2,3)4/h5-6,9,11-17,25H,7-8,10,18-22H2,1-4H3,(H,36,37,38)/t25-/m0/s1
• InChIKey: HSTQJUGEZIGYNE-VWLOTQADSA-N
• XLogP: 6.14
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.80
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 158576884) is tert-butyl (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(CS(=O)(=O)N3CCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.

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

The InChIKey is HSTQJUGEZIGYNE-VWLOTQADSA-N. The full InChI is InChI=1S/C34H40N6O5S/c1-23-13-14-26-24(22-46(42,43)40-19-8-20-40)9-5-11-27(26)30(23)44-31-28(12-6-16-35-31)29-15-17-36-32(38-29)37-25-10-7-18-39(21-25)33(41)45-34(2,3)4/h5-6,9,11-17,25H,7-8,10,18-22H2,1-4H3,(H,36,37,38)/t25-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 644.80 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[5-(azetidin-1-ylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 158576884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).