2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol;2-(2-amino-5-fluorophenyl)acetonitrile;2-[2-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-5-fluorophenyl]acetonitrile;2-[2-[(2-chloropyrimidin-4-yl)amino]-5-fluorophenyl]acetonitrile;2,4-dichloropyrimidine;2-(5-fluoro-2-nitrophenyl)acetonitrile

C68H65Cl5F4N20O4 — CID 160646029

About 2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol;2-(2-amino-5-fluorophenyl)acetonitrile;2-[2-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-5-fluorophenyl]acetonitrile;2-[2-[(2-chloropyrimidin-4-yl)amino]-5-fluorophenyl]acetonitrile;2,4-dichloropyrimidine;2-(5-fluoro-2-nitrophenyl)acetonitrile

2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol;2-(2-amino-5-fluorophenyl)acetonitrile;2-[2-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-5-fluorophenyl]acetonitrile;2-[2-[(2-chloropyrimidin-4-yl)amino]-5-fluorophenyl]acetonitrile;2,4-dichloropyrimidine;2-(5-fluoro-2-nitrophenyl)acetonitrile (PubChem CID 160646029) has the molecular formula C68H65Cl5F4N20O4 and a molecular weight of 1479.66 g/mol. Its IUPAC name is 2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol;2-(2-amino-5-fluorophenyl)acetonitrile;2-[2-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-5-fluorophenyl]acetonitrile;2-[2-[(2-chloropyrimidin-4-yl)amino]-5-fluorophenyl]acetonitrile;2,4-dichloropyrimidine;2-(5-fluoro-2-nitrophenyl)acetonitrile.

Molecular Properties

• Compound Name: 2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol;2-(2-amino-5-fluorophenyl)acetonitrile;2-[2-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-5-fluorophenyl]acetonitrile;2-[2-[(2-chloropyrimidin-4-yl)amino]-5-fluorophenyl]acetonitrile;2,4-dichloropyrimidine;2-(5-fluoro-2-nitrophenyl)acetonitrile
• PubChem CID: 160646029
• Molecular Formula: C68H65Cl5F4N20O4
• Molecular Weight: 1479.66 g/mol
• Exact Mass: 1476.39
• IUPAC Name: 2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol;2-(2-amino-5-fluorophenyl)acetonitrile;2-[2-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-5-fluorophenyl]acetonitrile;2-[2-[(2-chloropyrimidin-4-yl)amino]-5-fluorophenyl]acetonitrile;2,4-dichloropyrimidine;2-(5-fluoro-2-nitrophenyl)acetonitrile
• SMILES: Clc1ccnc(Cl)n1.N#CCc1cc(F)ccc1N.N#CCc1cc(F)ccc1Nc1ccnc(Cl)n1.N#CCc1cc(F)ccc1Nc1ccnc(Nc2ccc(N3CCN(CCO)CC3)c(Cl)c2)n1.N#CCc1cc(F)ccc1[N+](=O)[O-].Nc1ccc(N2CCN(CCO)CC2)c(Cl)c1
• InChI: InChI=1S/C24H25ClFN7O.C12H8ClFN4.C12H18ClN3O.C8H5FN2O2.C8H7FN2.C4H2Cl2N2/c25-20-16-19(2-4-22(20)33-11-9-32(10-12-33)13-14-34)29-24-28-8-6-23(31-24)30-21-3-1-18(26)15-17(21)5-7-27;13-12-16-6-4-11(18-12)17-10-2-1-9(14)7-8(10)3-5-15;13-11-9-10(14)1-2-12(11)16-5-3-15(4-6-16)7-8-17;9-7-1-2-8(11(12)13)6(5-7)3-4-10;9-7-1-2-8(11)6(5-7)3-4-10;5-3-1-2-7-4(6)8-3/h1-4,6,8,15-16,34H,5,9-14H2,(H2,28,29,30,31);1-2,4,6-7H,3H2,(H,16,17,18);1-2,9,17H,3-8,14H2;1-2,5H,3H2;1-2,5H,3,11H2;1-2H
• InChIKey: RJUIPISTUFTLEW-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 357.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1479.66
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol;2-(2-amino-5-fluorophenyl)acetonitrile;2-[2-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-5-fluorophenyl]acetonitrile;2-[2-[(2-chloropyrimidin-4-yl)amino]-5-fluorophenyl]acetonitrile;2,4-dichloropyrimidine;2-(5-fluoro-2-nitrophenyl)acetonitrile?

The IUPAC name of 2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol;2-(2-amino-5-fluorophenyl)acetonitrile;2-[2-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-5-fluorophenyl]acetonitrile;2-[2-[(2-chloropyrimidin-4-yl)amino]-5-fluorophenyl]acetonitrile;2,4-dichloropyrimidine;2-(5-fluoro-2-nitrophenyl)acetonitrile (CID 160646029) is 2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol;2-(2-amino-5-fluorophenyl)acetonitrile;2-[2-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-5-fluorophenyl]acetonitrile;2-[2-[(2-chloropyrimidin-4-yl)amino]-5-fluorophenyl]acetonitrile;2,4-dichloropyrimidine;2-(5-fluoro-2-nitrophenyl)acetonitrile.

What is the SMILES notation for 2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol;2-(2-amino-5-fluorophenyl)acetonitrile;2-[2-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-5-fluorophenyl]acetonitrile;2-[2-[(2-chloropyrimidin-4-yl)amino]-5-fluorophenyl]acetonitrile;2,4-dichloropyrimidine;2-(5-fluoro-2-nitrophenyl)acetonitrile?

The canonical SMILES for 2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol;2-(2-amino-5-fluorophenyl)acetonitrile;2-[2-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-5-fluorophenyl]acetonitrile;2-[2-[(2-chloropyrimidin-4-yl)amino]-5-fluorophenyl]acetonitrile;2,4-dichloropyrimidine;2-(5-fluoro-2-nitrophenyl)acetonitrile is Clc1ccnc(Cl)n1.N#CCc1cc(F)ccc1N.N#CCc1cc(F)ccc1Nc1ccnc(Cl)n1.N#CCc1cc(F)ccc1Nc1ccnc(Nc2ccc(N3CCN(CCO)CC3)c(Cl)c2)n1.N#CCc1cc(F)ccc1[N+](=O)[O-].Nc1ccc(N2CCN(CCO)CC2)c(Cl)c1.

What is the InChIKey of 2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol;2-(2-amino-5-fluorophenyl)acetonitrile;2-[2-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-5-fluorophenyl]acetonitrile;2-[2-[(2-chloropyrimidin-4-yl)amino]-5-fluorophenyl]acetonitrile;2,4-dichloropyrimidine;2-(5-fluoro-2-nitrophenyl)acetonitrile?

The InChIKey is RJUIPISTUFTLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7O.C12H8ClFN4.C12H18ClN3O.C8H5FN2O2.C8H7FN2.C4H2Cl2N2/c25-20-16-19(2-4-22(20)33-11-9-32(10-12-33)13-14-34)29-24-28-8-6-23(31-24)30-21-3-1-18(26)15-17(21)5-7-27;13-12-16-6-4-11(18-12)17-10-2-1-9(14)7-8(10)3-5-15;13-11-9-10(14)1-2-12(11)16-5-3-15(4-6-16)7-8-17;9-7-1-2-8(11(12)13)6(5-7)3-4-10;9-7-1-2-8(11)6(5-7)3-4-10;5-3-1-2-7-4(6)8-3/h1-4,6,8,15-16,34H,5,9-14H2,(H2,28,29,30,31);1-2,4,6-7H,3H2,(H,16,17,18);1-2,9,17H,3-8,14H2;1-2,5H,3H2;1-2,5H,3,11H2;1-2H.

What are the key properties of 2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol;2-(2-amino-5-fluorophenyl)acetonitrile;2-[2-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-5-fluorophenyl]acetonitrile;2-[2-[(2-chloropyrimidin-4-yl)amino]-5-fluorophenyl]acetonitrile;2,4-dichloropyrimidine;2-(5-fluoro-2-nitrophenyl)acetonitrile?

2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol;2-(2-amino-5-fluorophenyl)acetonitrile;2-[2-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-5-fluorophenyl]acetonitrile;2-[2-[(2-chloropyrimidin-4-yl)amino]-5-fluorophenyl]acetonitrile;2,4-dichloropyrimidine;2-(5-fluoro-2-nitrophenyl)acetonitrile has a molecular weight of 1479.66 g/mol, XLogP of 13.11, 17 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol;2-(2-amino-5-fluorophenyl)acetonitrile;2-[2-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-5-fluorophenyl]acetonitrile;2-[2-[(2-chloropyrimidin-4-yl)amino]-5-fluorophenyl]acetonitrile;2,4-dichloropyrimidine;2-(5-fluoro-2-nitrophenyl)acetonitrile is sourced from PubChem (CID 160646029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).