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

C50H71ClF2N16O10 — CID 162082206

IUPAC2-[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
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)ncc2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3F)ncc2[N+](=O)[O-])C1.Nc1ccc(N2CCN(CCO)CC2)cc1F
InChIInChI=1S/C25H35FN8O5.C13H18ClN5O4.C12H18FN3O/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;1-13(2,3)23-12(20)18-5-4-8(7-18)16-10-9(19(21)22)6-15-11(14)17-10;13-11-9-10(1-2-12(11)14)16-5-3-15(4-6-16)7-8-17/h4-5,14-15,17,35H,6-13,16H2,1-3H3,(H2,27,28,29,30);6,8H,4-5,7H2,1-3H3,(H,15,16,17);1-2,9,17H,3-8,14H2
InChIKeyZCMIJTAPMQCICG-UHFFFAOYSA-N
MW1129.67 g/mol
LogP5.78
Rot. Bonds14

About 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

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 (PubChem CID 162082206) has the molecular formula C50H71ClF2N16O10 and a molecular weight of 1129.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162082206
Molecular FormulaC50H71ClF2N16O10
Molecular Weight1129.67 g/mol
Exact Mass1128.52
IUPAC Name2-[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
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)ncc2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3F)ncc2[N+](=O)[O-])C1.Nc1ccc(N2CCN(CCO)CC2)cc1F
InChIInChI=1S/C25H35FN8O5.C13H18ClN5O4.C12H18FN3O/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;1-13(2,3)23-12(20)18-5-4-8(7-18)16-10-9(19(21)22)6-15-11(14)17-10;13-11-9-10(1-2-12(11)14)16-5-3-15(4-6-16)7-8-17/h4-5,14-15,17,35H,6-13,16H2,1-3H3,(H2,27,28,29,30);6,8H,4-5,7H2,1-3H3,(H,15,16,17);1-2,9,17H,3-8,14H2
InChIKeyZCMIJTAPMQCICG-UHFFFAOYSA-N
XLogP5.78
TPSA312.45 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001129.67
LogP ≤ 55.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 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
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
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
lithium;tert-butyl 4-(4-aminophenyl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)piperazin-2-yl]acetic acid;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate;hydroxide
CID 167595858
tert-butyl (2R)-4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;1-fluoro-4-nitrobenzene;[(2R)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]methanol
CID 167668094

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)ncc2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3F)ncc2[N+](=O)[O-])C1.Nc1ccc(N2CCN(CCO)CC2)cc1F.
What is the InChIKey of 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?
The InChIKey is ZCMIJTAPMQCICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN8O5.C13H18ClN5O4.C12H18FN3O/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;1-13(2,3)23-12(20)18-5-4-8(7-18)16-10-9(19(21)22)6-15-11(14)17-10;13-11-9-10(1-2-12(11)14)16-5-3-15(4-6-16)7-8-17/h4-5,14-15,17,35H,6-13,16H2,1-3H3,(H2,27,28,29,30);6,8H,4-5,7H2,1-3H3,(H,15,16,17);1-2,9,17H,3-8,14H2.
What are the key properties of 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?
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 has a molecular weight of 1129.67 g/mol, XLogP of 5.78, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162082206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).