tert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate

C27H33FN4O3 — CID 69324335

IUPACtert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate
SMILESCCCCc1nc2ccc(F)cn2c(=O)c1-c1ccc(N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C27H33FN4O3/c1-5-6-7-22-24(25(33)32-16-19(28)10-13-23(32)30-22)18-8-11-20(12-9-18)29-21-14-15-31(17-21)26(34)35-27(2,3)4/h8-13,16,21,29H,5-7,14-15,17H2,1-4H3/t21-/m1/s1
InChIKeyXRJXGPMPCIEECZ-OAQYLSRUSA-N
MW480.58 g/mol
LogP5.26
Rot. Bonds6

About tert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate (PubChem CID 69324335) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate
PubChem CID69324335
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Nametert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate
SMILESCCCCc1nc2ccc(F)cn2c(=O)c1-c1ccc(N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C27H33FN4O3/c1-5-6-7-22-24(25(33)32-16-19(28)10-13-23(32)30-22)18-8-11-20(12-9-18)29-21-14-15-31(17-21)26(34)35-27(2,3)4/h8-13,16,21,29H,5-7,14-15,17H2,1-4H3/t21-/m1/s1
InChIKeyXRJXGPMPCIEECZ-OAQYLSRUSA-N
XLogP5.26
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate (CID 69324335) is tert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate is CCCCc1nc2ccc(F)cn2c(=O)c1-c1ccc(N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate?
The InChIKey is XRJXGPMPCIEECZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-5-6-7-22-24(25(33)32-16-19(28)10-13-23(32)30-22)18-8-11-20(12-9-18)29-21-14-15-31(17-21)26(34)35-27(2,3)4/h8-13,16,21,29H,5-7,14-15,17H2,1-4H3/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate has a molecular weight of 480.58 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-(2-butyl-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69324335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).