tert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate

C26H29FN6O3 — CID 167187247

IUPACtert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCc1cn2cc(-c3cc(C)c4nc(C5(F)CCN(C(=O)OC(C)(C)C)CC5)[nH]c(=O)c4n3)ccc2n1
InChIInChI=1S/C26H29FN6O3/c1-15-12-18(17-6-7-19-28-16(2)13-33(19)14-17)29-21-20(15)30-23(31-22(21)34)26(27)8-10-32(11-9-26)24(35)36-25(3,4)5/h6-7,12-14H,8-11H2,1-5H3,(H,30,31,34)
InChIKeyBOGGTRHOPLNWHI-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 167187247) has the molecular formula C26H29FN6O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID167187247
Molecular FormulaC26H29FN6O3
Molecular Weight492.56 g/mol
Exact Mass492.23
IUPAC Nametert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCc1cn2cc(-c3cc(C)c4nc(C5(F)CCN(C(=O)OC(C)(C)C)CC5)[nH]c(=O)c4n3)ccc2n1
InChIInChI=1S/C26H29FN6O3/c1-15-12-18(17-6-7-19-28-16(2)13-33(19)14-17)29-21-20(15)30-23(31-22(21)34)26(27)8-10-32(11-9-26)24(35)36-25(3,4)5/h6-7,12-14H,8-11H2,1-5H3,(H,30,31,34)
InChIKeyBOGGTRHOPLNWHI-UHFFFAOYSA-N
XLogP4.45
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate (CID 167187247) is tert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate is Cc1cn2cc(-c3cc(C)c4nc(C5(F)CCN(C(=O)OC(C)(C)C)CC5)[nH]c(=O)c4n3)ccc2n1.
What is the InChIKey of tert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is BOGGTRHOPLNWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3/c1-15-12-18(17-6-7-19-28-16(2)13-33(19)14-17)29-21-20(15)30-23(31-22(21)34)26(27)8-10-32(11-9-26)24(35)36-25(3,4)5/h6-7,12-14H,8-11H2,1-5H3,(H,30,31,34).
What are the key properties of tert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[8-methyl-6-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-3H-pyrido[3,2-d]pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167187247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).