tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate

C27H37FN8O3 — CID 86692688

IUPACtert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2cc(NCCN3CCOCC3)nc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C27H37FN8O3/c1-27(2,3)39-26(37)35-9-4-5-20(18-35)31-23-15-22(29-8-10-34-11-13-38-14-12-34)32-25(33-23)21-16-30-24-7-6-19(28)17-36(21)24/h6-7,15-17,20H,4-5,8-14,18H2,1-3H3,(H2,29,31,32,33)/t20-/m1/s1
InChIKeyVFRGOMVNFKZPPY-HXUWFJFHSA-N
MW540.64 g/mol
LogP3.49
Rot. Bonds7

About tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 86692688) has the molecular formula C27H37FN8O3 and a molecular weight of 540.64 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID86692688
Molecular FormulaC27H37FN8O3
Molecular Weight540.64 g/mol
Exact Mass540.30
IUPAC Nametert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2cc(NCCN3CCOCC3)nc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C27H37FN8O3/c1-27(2,3)39-26(37)35-9-4-5-20(18-35)31-23-15-22(29-8-10-34-11-13-38-14-12-34)32-25(33-23)21-16-30-24-7-6-19(28)17-36(21)24/h6-7,15-17,20H,4-5,8-14,18H2,1-3H3,(H2,29,31,32,33)/t20-/m1/s1
InChIKeyVFRGOMVNFKZPPY-HXUWFJFHSA-N
XLogP3.49
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 86692688) is tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2cc(NCCN3CCOCC3)nc(-c3cnc4ccc(F)cn34)n2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is VFRGOMVNFKZPPY-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H37FN8O3/c1-27(2,3)39-26(37)35-9-4-5-20(18-35)31-23-15-22(29-8-10-34-11-13-38-14-12-34)32-25(33-23)21-16-30-24-7-6-19(28)17-36(21)24/h6-7,15-17,20H,4-5,8-14,18H2,1-3H3,(H2,29,31,32,33)/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86692688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).