tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H36FN7O5S2 — CID 135327052

IUPACtert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc2c(N(c3cscn3)S(C)(=O)=O)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C34H36FN7O5S2/c1-21-10-11-23-24(12-13-26(35)29(23)42(49(5,44)45)28-19-48-20-38-28)30(21)46-31-25(9-6-15-36-31)27-14-16-37-32(40-27)39-22-8-7-17-41(18-22)33(43)47-34(2,3)4/h6,9-16,19-20,22H,7-8,17-18H2,1-5H3,(H,37,39,40)
InChIKeyBSKOQJZHDGBYSH-UHFFFAOYSA-N
MW705.84 g/mol
LogP7.30
Rot. Bonds8

About tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327052) has the molecular formula C34H36FN7O5S2 and a molecular weight of 705.84 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID135327052
Molecular FormulaC34H36FN7O5S2
Molecular Weight705.84 g/mol
Exact Mass705.22
IUPAC Nametert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc2c(N(c3cscn3)S(C)(=O)=O)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C34H36FN7O5S2/c1-21-10-11-23-24(12-13-26(35)29(23)42(49(5,44)45)28-19-48-20-38-28)30(21)46-31-25(9-6-15-36-31)27-14-16-37-32(40-27)39-22-8-7-17-41(18-22)33(43)47-34(2,3)4/h6,9-16,19-20,22H,7-8,17-18H2,1-5H3,(H,37,39,40)
InChIKeyBSKOQJZHDGBYSH-UHFFFAOYSA-N
XLogP7.30
TPSA139.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.84
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327052) is tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(N(c3cscn3)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-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is BSKOQJZHDGBYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O5S2/c1-21-10-11-23-24(12-13-26(35)29(23)42(49(5,44)45)28-19-48-20-38-28)30(21)46-31-25(9-6-15-36-31)27-14-16-37-32(40-27)39-22-8-7-17-41(18-22)33(43)47-34(2,3)4/h6,9-16,19-20,22H,7-8,17-18H2,1-5H3,(H,37,39,40).
What are the key properties of tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 705.84 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[2-[6-fluoro-2-methyl-5-[methylsulfonyl(1,3-thiazol-4-yl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).