tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate

C30H32N6O3S — CID 77107462

IUPACtert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(Cc2cccc(COc3nccc(C(C#N)c4nc5cccnc5s4)n3)c2)CC1
InChIInChI=1S/C30H32N6O3S/c1-30(2,3)39-28(37)22-10-14-36(15-11-22)18-20-6-4-7-21(16-20)19-38-29-33-13-9-24(35-29)23(17-31)26-34-25-8-5-12-32-27(25)40-26/h4-9,12-13,16,22-23H,10-11,14-15,18-19H2,1-3H3
InChIKeyXOBSQNYBJWRFRO-UHFFFAOYSA-N
MW556.69 g/mol
LogP5.27
Rot. Bonds8

About tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate

tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate (PubChem CID 77107462) has the molecular formula C30H32N6O3S and a molecular weight of 556.69 g/mol. Its IUPAC name is tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate
PubChem CID77107462
Molecular FormulaC30H32N6O3S
Molecular Weight556.69 g/mol
Exact Mass556.23
IUPAC Nametert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(Cc2cccc(COc3nccc(C(C#N)c4nc5cccnc5s4)n3)c2)CC1
InChIInChI=1S/C30H32N6O3S/c1-30(2,3)39-28(37)22-10-14-36(15-11-22)18-20-6-4-7-21(16-20)19-38-29-33-13-9-24(35-29)23(17-31)26-34-25-8-5-12-32-27(25)40-26/h4-9,12-13,16,22-23H,10-11,14-15,18-19H2,1-3H3
InChIKeyXOBSQNYBJWRFRO-UHFFFAOYSA-N
XLogP5.27
TPSA114.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate (CID 77107462) is tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(Cc2cccc(COc3nccc(C(C#N)c4nc5cccnc5s4)n3)c2)CC1.
What is the InChIKey of tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is XOBSQNYBJWRFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3S/c1-30(2,3)39-28(37)22-10-14-36(15-11-22)18-20-6-4-7-21(16-20)19-38-29-33-13-9-24(35-29)23(17-31)26-34-25-8-5-12-32-27(25)40-26/h4-9,12-13,16,22-23H,10-11,14-15,18-19H2,1-3H3.
What are the key properties of tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate?
tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 556.69 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[3-[[4-[cyano([1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]oxymethyl]phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 77107462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).