tert-butyl 3-[[4-[2-[5-[cyclobutyl(methylsulfonyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C35H41FN6O5S — CID 135327368

About tert-butyl 3-[[4-[2-[5-[cyclobutyl(methylsulfonyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-[5-[cyclobutyl(methylsulfonyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327368) has the molecular formula C35H41FN6O5S and a molecular weight of 676.82 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[5-[cyclobutyl(methylsulfonyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-[5-[cyclobutyl(methylsulfonyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135327368
• Molecular Formula: C35H41FN6O5S
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.28
• IUPAC Name: tert-butyl 3-[[4-[2-[5-[cyclobutyl(methylsulfonyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(N(C3CCC3)S(C)(=O)=O)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C35H41FN6O5S/c1-22-13-14-25-26(15-16-28(36)30(25)42(48(5,44)45)24-10-6-11-24)31(22)46-32-27(12-7-18-37-32)29-17-19-38-33(40-29)39-23-9-8-20-41(21-23)34(43)47-35(2,3)4/h7,12-19,23-24H,6,8-11,20-21H2,1-5H3,(H,38,39,40)
• InChIKey: SWOSSHOBWFJIOA-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[5-[cyclobutyl(methylsulfonyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2-[5-[cyclobutyl(methylsulfonyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327368) is tert-butyl 3-[[4-[2-[5-[cyclobutyl(methylsulfonyl)amino]-6-fluoro-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-[cyclobutyl(methylsulfonyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-[5-[cyclobutyl(methylsulfonyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(N(C3CCC3)S(C)(=O)=O)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl 3-[[4-[2-[5-[cyclobutyl(methylsulfonyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is SWOSSHOBWFJIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O5S/c1-22-13-14-25-26(15-16-28(36)30(25)42(48(5,44)45)24-10-6-11-24)31(22)46-32-27(12-7-18-37-32)29-17-19-38-33(40-29)39-23-9-8-20-41(21-23)34(43)47-35(2,3)4/h7,12-19,23-24H,6,8-11,20-21H2,1-5H3,(H,38,39,40).

What are the key properties of tert-butyl 3-[[4-[2-[5-[cyclobutyl(methylsulfonyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[4-[2-[5-[cyclobutyl(methylsulfonyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 676.82 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[5-[cyclobutyl(methylsulfonyl)amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).