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

C50H72F2N16O8 — CID 158385307

IUPACtert-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-[[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)ncc2N)C1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3F)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C25H35FN8O5.C25H37FN8O3/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;1-25(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,6-13,16H2,1-3H3,(H2,27,28,29,30);4-5,14-15,17,35H,6-13,16,27H2,1-3H3,(H2,28,29,30,31)
InChIKeyGWHIHBFCFXAXOI-UHFFFAOYSA-N
MW1063.23 g/mol
LogP5.28
Rot. Bonds15

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-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-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;tert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 158385307) has the molecular formula C50H72F2N16O8 and a molecular weight of 1063.23 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;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-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-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 CID158385307
Molecular FormulaC50H72F2N16O8
Molecular Weight1063.23 g/mol
Exact Mass1062.57
IUPAC Nametert-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-[[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)ncc2N)C1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3F)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C25H35FN8O5.C25H37FN8O3/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;1-25(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,6-13,16H2,1-3H3,(H2,27,28,29,30);4-5,14-15,17,35H,6-13,16,27H2,1-3H3,(H2,28,29,30,31)
InChIKeyGWHIHBFCFXAXOI-UHFFFAOYSA-N
XLogP5.28
TPSA281.34 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001063.23
LogP ≤ 55.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57275013
N-[[3-[3-fluoro-4-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67630254
Tert-butyl 3-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 122474537
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
[(3R,5R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl] N-tert-butyl-N-[(3R,5R)-5-hydroxy-1-(1-methyl-5-nitrobenzimidazol-2-yl)piperidin-3-yl]carbamate
CID 175928025
tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine
CID 157339426
Tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 157496884
tert-butyl N-[2-[[5-amino-4-[(4-hydroxycyclohexyl)amino]pyrimidin-2-yl]amino]-4-fluorophenyl]carbamate;tert-butyl N-[4-fluoro-2-[[4-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate
CID 157955037
tert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol
CID 158122705
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-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate
CID 160769880
2-[4-(4-Amino-3-fluorophenyl)piperazin-1-yl]ethanol;tert-butyl 3-[(2-chloro-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
CID 162082206
Tert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 162257417

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;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-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-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 (CID 158385307) is 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-[[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-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-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?
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;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)ncc2N)C1.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-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-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?
The InChIKey is GWHIHBFCFXAXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN8O5.C25H37FN8O3/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;1-25(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,6-13,16H2,1-3H3,(H2,27,28,29,30);4-5,14-15,17,35H,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-[[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-nitropyrimidin-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;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 1063.23 g/mol, XLogP of 5.28, 15 rotatable bonds, 7 hydrogen bond donors, and 21 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;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 158385307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).