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

C34H36FN7O5S2 — CID 135327054

IUPACtert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-(1,3-thiazol-4-ylmethylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc2c(NS(=O)(=O)Cc3cscn3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C34H36FN7O5S2/c1-21-9-10-24-25(11-12-27(35)29(24)41-49(44,45)19-23-18-48-20-38-23)30(21)46-31-26(8-5-14-36-31)28-13-15-37-32(40-28)39-22-7-6-16-42(17-22)33(43)47-34(2,3)4/h5,8-15,18,20,22,41H,6-7,16-17,19H2,1-4H3,(H,37,39,40)/t22-/m0/s1
InChIKeyITMXQYWLZMZWGW-QFIPXVFZSA-N
MW705.84 g/mol
LogP7.14
Rot. Bonds9

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

tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-(1,3-thiazol-4-ylmethylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327054) has the molecular formula C34H36FN7O5S2 and a molecular weight of 705.84 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-(1,3-thiazol-4-ylmethylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-(1,3-thiazol-4-ylmethylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID135327054
Molecular FormulaC34H36FN7O5S2
Molecular Weight705.84 g/mol
Exact Mass705.22
IUPAC Nametert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-(1,3-thiazol-4-ylmethylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1ccc2c(NS(=O)(=O)Cc3cscn3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C34H36FN7O5S2/c1-21-9-10-24-25(11-12-27(35)29(24)41-49(44,45)19-23-18-48-20-38-23)30(21)46-31-26(8-5-14-36-31)28-13-15-37-32(40-28)39-22-7-6-16-42(17-22)33(43)47-34(2,3)4/h5,8-15,18,20,22,41H,6-7,16-17,19H2,1-4H3,(H,37,39,40)/t22-/m0/s1
InChIKeyITMXQYWLZMZWGW-QFIPXVFZSA-N
XLogP7.14
TPSA148.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.84
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-(1,3-thiazol-4-ylmethylsulfonylamino)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 (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-(1,3-thiazol-4-ylmethylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-(1,3-thiazol-4-ylmethylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327054) is tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-(1,3-thiazol-4-ylmethylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-(1,3-thiazol-4-ylmethylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-(1,3-thiazol-4-ylmethylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NS(=O)(=O)Cc3cscn3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-(1,3-thiazol-4-ylmethylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ITMXQYWLZMZWGW-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H36FN7O5S2/c1-21-9-10-24-25(11-12-27(35)29(24)41-49(44,45)19-23-18-48-20-38-23)30(21)46-31-26(8-5-14-36-31)28-13-15-37-32(40-28)39-22-7-6-16-42(17-22)33(43)47-34(2,3)4/h5,8-15,18,20,22,41H,6-7,16-17,19H2,1-4H3,(H,37,39,40)/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-(1,3-thiazol-4-ylmethylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-(1,3-thiazol-4-ylmethylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 705.84 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-(1,3-thiazol-4-ylmethylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).