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

C35H38FN7O3S — CID 135327196

IUPACtert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(CNc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)n4)c(C)ccc23)cs1
InChIInChI=1S/C35H38FN7O3S/c1-21-10-11-25-26(12-13-28(36)30(25)39-18-24-20-47-22(2)40-24)31(21)45-32-27(9-6-15-37-32)29-14-16-38-33(42-29)41-23-8-7-17-43(19-23)34(44)46-35(3,4)5/h6,9-16,20,23,39H,7-8,17-19H2,1-5H3,(H,38,41,42)/t23-/m0/s1
InChIKeyAESIGXAWBJYCEC-QHCPKHFHSA-N
MW655.80 g/mol
LogP8.12
Rot. Bonds8

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

tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327196) has the molecular formula C35H38FN7O3S and a molecular weight of 655.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]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-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID135327196
Molecular FormulaC35H38FN7O3S
Molecular Weight655.80 g/mol
Exact Mass655.27
IUPAC Nametert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(CNc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)n4)c(C)ccc23)cs1
InChIInChI=1S/C35H38FN7O3S/c1-21-10-11-25-26(12-13-28(36)30(25)39-18-24-20-47-22(2)40-24)31(21)45-32-27(9-6-15-37-32)29-14-16-38-33(42-29)41-23-8-7-17-43(19-23)34(44)46-35(3,4)5/h6,9-16,20,23,39H,7-8,17-19H2,1-5H3,(H,38,41,42)/t23-/m0/s1
InChIKeyAESIGXAWBJYCEC-QHCPKHFHSA-N
XLogP8.12
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]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-[(2-methyl-1,3-thiazol-4-yl)methylamino]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-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327196) is tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]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-[(2-methyl-1,3-thiazol-4-yl)methylamino]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-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nc(CNc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)n4)c(C)ccc23)cs1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is AESIGXAWBJYCEC-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H38FN7O3S/c1-21-10-11-25-26(12-13-28(36)30(25)39-18-24-20-47-22(2)40-24)31(21)45-32-27(9-6-15-37-32)29-14-16-38-33(42-29)41-23-8-7-17-43(19-23)34(44)46-35(3,4)5/h6,9-16,20,23,39H,7-8,17-19H2,1-5H3,(H,38,41,42)/t23-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 655.80 g/mol, XLogP of 8.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).