tert-butyl 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate

C27H33FN4O3 — CID 68967702

IUPACtert-butyl 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate
SMILESCCCCc1nc2ccccn2c(=O)c1-c1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C27H33FN4O3/c1-5-6-9-22-24(25(33)32-14-8-7-10-23(32)30-22)18-11-12-21(20(28)16-18)29-19-13-15-31(17-19)26(34)35-27(2,3)4/h7-8,10-12,14,16,19,29H,5-6,9,13,15,17H2,1-4H3
InChIKeyCQRZCDUMOLSQRA-UHFFFAOYSA-N
MW480.58 g/mol
LogP5.26
Rot. Bonds6

About tert-butyl 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate

tert-butyl 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate (PubChem CID 68967702) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate
PubChem CID68967702
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Nametert-butyl 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate
SMILESCCCCc1nc2ccccn2c(=O)c1-c1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C27H33FN4O3/c1-5-6-9-22-24(25(33)32-14-8-7-10-23(32)30-22)18-11-12-21(20(28)16-18)29-19-13-15-31(17-19)26(34)35-27(2,3)4/h7-8,10-12,14,16,19,29H,5-6,9,13,15,17H2,1-4H3
InChIKeyCQRZCDUMOLSQRA-UHFFFAOYSA-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 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate (CID 68967702) is tert-butyl 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate is CCCCc1nc2ccccn2c(=O)c1-c1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)c(F)c1.
What is the InChIKey of tert-butyl 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate?
The InChIKey is CQRZCDUMOLSQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-5-6-9-22-24(25(33)32-14-8-7-10-23(32)30-22)18-11-12-21(20(28)16-18)29-19-13-15-31(17-19)26(34)35-27(2,3)4/h7-8,10-12,14,16,19,29H,5-6,9,13,15,17H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]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 3-[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2-fluoroanilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68967702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).