tert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate

C26H33FN6O4S — CID 146662588

IUPACtert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)CC1CCCC(Cc2nc3c(NCc4ncccc4F)ncnc3s2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H33FN6O4S/c1-5-36-21(34)13-17-9-6-8-16(33(17)25(35)37-26(2,3)4)12-20-32-22-23(30-15-31-24(22)38-20)29-14-19-18(27)10-7-11-28-19/h7,10-11,15-17H,5-6,8-9,12-14H2,1-4H3,(H,29,30,31)
InChIKeyDATBMFHXTBDSDZ-UHFFFAOYSA-N
MW544.65 g/mol
LogP4.89
Rot. Bonds8

About tert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate

tert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 146662588) has the molecular formula C26H33FN6O4S and a molecular weight of 544.65 g/mol. Its IUPAC name is tert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
PubChem CID146662588
Molecular FormulaC26H33FN6O4S
Molecular Weight544.65 g/mol
Exact Mass544.23
IUPAC Nametert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)CC1CCCC(Cc2nc3c(NCc4ncccc4F)ncnc3s2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H33FN6O4S/c1-5-36-21(34)13-17-9-6-8-16(33(17)25(35)37-26(2,3)4)12-20-32-22-23(30-15-31-24(22)38-20)29-14-19-18(27)10-7-11-28-19/h7,10-11,15-17H,5-6,8-9,12-14H2,1-4H3,(H,29,30,31)
InChIKeyDATBMFHXTBDSDZ-UHFFFAOYSA-N
XLogP4.89
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate (CID 146662588) is tert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate is CCOC(=O)CC1CCCC(Cc2nc3c(NCc4ncccc4F)ncnc3s2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is DATBMFHXTBDSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O4S/c1-5-36-21(34)13-17-9-6-8-16(33(17)25(35)37-26(2,3)4)12-20-32-22-23(30-15-31-24(22)38-20)29-14-19-18(27)10-7-11-28-19/h7,10-11,15-17H,5-6,8-9,12-14H2,1-4H3,(H,29,30,31).
What are the key properties of tert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate?
tert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-ethoxy-2-oxoethyl)-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 146662588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).