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

C25H35FN8O5 — CID 122474537

IUPACtert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3F)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C25H35FN8O5/c1-25(2,3)39-24(36)33-7-6-17(16-33)28-22-21(34(37)38)15-27-23(30-22)29-20-5-4-18(14-19(20)26)32-10-8-31(9-11-32)12-13-35/h4-5,14-15,17,35H,6-13,16H2,1-3H3,(H2,27,28,29,30)
InChIKeyCVDBPBWQFNUEKH-UHFFFAOYSA-N
MW546.60 g/mol
LogP2.80
Rot. Bonds8

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

tert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 122474537) has the molecular formula C25H35FN8O5 and a molecular weight of 546.60 g/mol. Its IUPAC name is tert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID122474537
Molecular FormulaC25H35FN8O5
Molecular Weight546.60 g/mol
Exact Mass546.27
IUPAC Nametert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3F)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C25H35FN8O5/c1-25(2,3)39-24(36)33-7-6-17(16-33)28-22-21(34(37)38)15-27-23(30-22)29-20-5-4-18(14-19(20)26)32-10-8-31(9-11-32)12-13-35/h4-5,14-15,17,35H,6-13,16H2,1-3H3,(H2,27,28,29,30)
InChIKeyCVDBPBWQFNUEKH-UHFFFAOYSA-N
XLogP2.80
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 122474537) is tert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3F)ncc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is CVDBPBWQFNUEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN8O5/c1-25(2,3)39-24(36)33-7-6-17(16-33)28-22-21(34(37)38)15-27-23(30-22)29-20-5-4-18(14-19(20)26)32-10-8-31(9-11-32)12-13-35/h4-5,14-15,17,35H,6-13,16H2,1-3H3,(H2,27,28,29,30).
What are the key properties of tert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 546.60 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122474537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).