tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

C25H37FN8O3 — CID 122475124

IUPACtert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3F)ncc2N)C1
InChIInChI=1S/C25H37FN8O3/c1-25(2,3)37-24(36)34-7-6-17(16-34)29-22-20(27)15-28-23(31-22)30-21-5-4-18(14-19(21)26)33-10-8-32(9-11-33)12-13-35/h4-5,14-15,17,35H,6-13,16,27H2,1-3H3,(H2,28,29,30,31)
InChIKeyDQRUSRQFPIJCOU-UHFFFAOYSA-N
MW516.62 g/mol
LogP2.48
Rot. Bonds7

About tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 122475124) has the molecular formula C25H37FN8O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID122475124
Molecular FormulaC25H37FN8O3
Molecular Weight516.62 g/mol
Exact Mass516.30
IUPAC Nametert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3F)ncc2N)C1
InChIInChI=1S/C25H37FN8O3/c1-25(2,3)37-24(36)34-7-6-17(16-34)29-22-20(27)15-28-23(31-22)30-21-5-4-18(14-19(21)26)33-10-8-32(9-11-33)12-13-35/h4-5,14-15,17,35H,6-13,16,27H2,1-3H3,(H2,28,29,30,31)
InChIKeyDQRUSRQFPIJCOU-UHFFFAOYSA-N
XLogP2.48
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 122475124) is tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3F)ncc2N)C1.
What is the InChIKey of tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is DQRUSRQFPIJCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN8O3/c1-25(2,3)37-24(36)34-7-6-17(16-34)29-22-20(27)15-28-23(31-22)30-21-5-4-18(14-19(21)26)33-10-8-32(9-11-33)12-13-35/h4-5,14-15,17,35H,6-13,16,27H2,1-3H3,(H2,28,29,30,31).
What are the key properties of tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 516.62 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122475124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).