1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol

C73H75BrCl5F4N21O9 — CID 160843388

About 1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol

1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol (PubChem CID 160843388) has the molecular formula C73H75BrCl5F4N21O9 and a molecular weight of 1723.70 g/mol. Its IUPAC name is 1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol.

Molecular Properties

• Compound Name: 1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol
• PubChem CID: 160843388
• Molecular Formula: C73H75BrCl5F4N21O9
• Molecular Weight: 1723.70 g/mol
• Exact Mass: 1719.36
• IUPAC Name: 1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol
• SMILES: C.CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc(Nc3nc(Oc4cccc([N+](=O)[O-])c4)c4ccn(CCF)c4n3)cc2)CC1.Clc1nc(Cl)c2cc[nH]c2n1.FCCBr.FCCn1ccc2c(Cl)nc(Cl)nc21.O=[N+]([O-])c1cccc(O)c1.O=[N+]([O-])c1cccc(Oc2nc(Cl)nc3c2ccn3CCF)c1
• InChI: InChI=1S/C25H26FN7O3.C14H10ClFN4O3.C11H17N3.C8H6Cl2FN3.C6H3Cl2N3.C6H5NO3.C2H4BrF.CH4/c1-30-13-15-31(16-14-30)19-7-5-18(6-8-19)27-25-28-23-22(9-11-32(23)12-10-26)24(29-25)36-21-4-2-3-20(17-21)33(34)35;15-14-17-12-11(4-6-19(12)7-5-16)13(18-14)23-10-3-1-2-9(8-10)20(21)22;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11;9-6-5-1-3-14(4-2-11)7(5)13-8(10)12-6;7-4-3-1-2-9-5(3)11-6(8)10-4;8-6-3-1-2-5(4-6)7(9)10;3-1-2-4;/h2-9,11,17H,10,12-16H2,1H3,(H,27,28,29);1-4,6,8H,5,7H2;2-5H,6-9,12H2,1H3;1,3H,2,4H2;1-2H,(H,9,10,11);1-4,8H;1-2H2;1H4
• InChIKey: SIIBIKFAOKTJHU-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 352.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1723.70
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol?

The IUPAC name of 1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol (CID 160843388) is 1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol.

What is the SMILES notation for 1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol?

The canonical SMILES for 1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol is C.CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc(Nc3nc(Oc4cccc([N+](=O)[O-])c4)c4ccn(CCF)c4n3)cc2)CC1.Clc1nc(Cl)c2cc[nH]c2n1.FCCBr.FCCn1ccc2c(Cl)nc(Cl)nc21.O=[N+]([O-])c1cccc(O)c1.O=[N+]([O-])c1cccc(Oc2nc(Cl)nc3c2ccn3CCF)c1.

What is the InChIKey of 1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol?

The InChIKey is SIIBIKFAOKTJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3.C14H10ClFN4O3.C11H17N3.C8H6Cl2FN3.C6H3Cl2N3.C6H5NO3.C2H4BrF.CH4/c1-30-13-15-31(16-14-30)19-7-5-18(6-8-19)27-25-28-23-22(9-11-32(23)12-10-26)24(29-25)36-21-4-2-3-20(17-21)33(34)35;15-14-17-12-11(4-6-19(12)7-5-16)13(18-14)23-10-3-1-2-9(8-10)20(21)22;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11;9-6-5-1-3-14(4-2-11)7(5)13-8(10)12-6;7-4-3-1-2-9-5(3)11-6(8)10-4;8-6-3-1-2-5(4-6)7(9)10;3-1-2-4;/h2-9,11,17H,10,12-16H2,1H3,(H,27,28,29);1-4,6,8H,5,7H2;2-5H,6-9,12H2,1H3;1,3H,2,4H2;1-2H,(H,9,10,11);1-4,8H;1-2H2;1H4.

What are the key properties of 1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol?

1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol has a molecular weight of 1723.70 g/mol, XLogP of 17.63, 18 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol is sourced from PubChem (CID 160843388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).