acetonitrile;(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;[4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;N,N-diethylethanamine;1-methylpiperazine;(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;molecular hydrogen;4-nitrobenzoyl chloride

C76H96Cl4F2N20O8 — CID 157093025

About acetonitrile;(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;[4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;N,N-diethylethanamine;1-methylpiperazine;(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;molecular hydrogen;4-nitrobenzoyl chloride

acetonitrile;(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;[4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;N,N-diethylethanamine;1-methylpiperazine;(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;molecular hydrogen;4-nitrobenzoyl chloride (PubChem CID 157093025) has the molecular formula C76H96Cl4F2N20O8 and a molecular weight of 1597.54 g/mol. Its IUPAC name is acetonitrile;(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;[4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;N,N-diethylethanamine;1-methylpiperazine;(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;molecular hydrogen;4-nitrobenzoyl chloride.

Molecular Properties

• Compound Name: acetonitrile;(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;[4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;N,N-diethylethanamine;1-methylpiperazine;(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;molecular hydrogen;4-nitrobenzoyl chloride
• PubChem CID: 157093025
• Molecular Formula: C76H96Cl4F2N20O8
• Molecular Weight: 1597.54 g/mol
• Exact Mass: 1594.64
• IUPAC Name: acetonitrile;(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;[4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;N,N-diethylethanamine;1-methylpiperazine;(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;molecular hydrogen;4-nitrobenzoyl chloride
• SMILES: CC#N.CCN(CC)CC.CN1CCN(C(=O)c2ccc(N)cc2)CC1.CN1CCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(F)c(Cl)c4)n3)cc2)CC1.CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.CN1CCNCC1.Fc1ccc(Nc2ccnc(Cl)n2)cc1Cl.O=C(Cl)c1ccc([N+](=O)[O-])cc1.[H][H]
• InChI: InChI=1S/C22H22ClFN6O.C12H15N3O3.C12H17N3O.C10H6Cl2FN3.C7H4ClNO3.C6H15N.C5H12N2.C2H3N.H2/c1-29-10-12-30(13-11-29)21(31)15-2-4-16(5-3-15)27-22-25-9-8-20(28-22)26-17-6-7-19(24)18(23)14-17;1-13-6-8-14(9-7-13)12(16)10-2-4-11(5-3-10)15(17)18;1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10;11-7-5-6(1-2-8(7)13)15-9-3-4-14-10(12)16-9;8-7(10)5-1-3-6(4-2-5)9(11)12;1-4-7(5-2)6-3;1-7-4-2-6-3-5-7;1-2-3;/h2-9,14H,10-13H2,1H3,(H2,25,26,27,28);2-5H,6-9H2,1H3;2-5H,6-9,13H2,1H3;1-5H,(H,14,15,16);1-4H;4-6H2,1-3H3;6H,2-5H2,1H3;1H3;1H
• InChIKey: AEWRWSVLLKZFSC-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 329.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1597.54
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', '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 acetonitrile;(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;[4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;N,N-diethylethanamine;1-methylpiperazine;(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;molecular hydrogen;4-nitrobenzoyl chloride?

The IUPAC name of acetonitrile;(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;[4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;N,N-diethylethanamine;1-methylpiperazine;(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;molecular hydrogen;4-nitrobenzoyl chloride (CID 157093025) is acetonitrile;(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;[4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;N,N-diethylethanamine;1-methylpiperazine;(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;molecular hydrogen;4-nitrobenzoyl chloride.

What is the SMILES notation for acetonitrile;(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;[4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;N,N-diethylethanamine;1-methylpiperazine;(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;molecular hydrogen;4-nitrobenzoyl chloride?

The canonical SMILES for acetonitrile;(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;[4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;N,N-diethylethanamine;1-methylpiperazine;(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;molecular hydrogen;4-nitrobenzoyl chloride is CC#N.CCN(CC)CC.CN1CCN(C(=O)c2ccc(N)cc2)CC1.CN1CCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(F)c(Cl)c4)n3)cc2)CC1.CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.CN1CCNCC1.Fc1ccc(Nc2ccnc(Cl)n2)cc1Cl.O=C(Cl)c1ccc([N+](=O)[O-])cc1.[H][H].

What is the InChIKey of acetonitrile;(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;[4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;N,N-diethylethanamine;1-methylpiperazine;(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;molecular hydrogen;4-nitrobenzoyl chloride?

The InChIKey is AEWRWSVLLKZFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O.C12H15N3O3.C12H17N3O.C10H6Cl2FN3.C7H4ClNO3.C6H15N.C5H12N2.C2H3N.H2/c1-29-10-12-30(13-11-29)21(31)15-2-4-16(5-3-15)27-22-25-9-8-20(28-22)26-17-6-7-19(24)18(23)14-17;1-13-6-8-14(9-7-13)12(16)10-2-4-11(5-3-10)15(17)18;1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10;11-7-5-6(1-2-8(7)13)15-9-3-4-14-10(12)16-9;8-7(10)5-1-3-6(4-2-5)9(11)12;1-4-7(5-2)6-3;1-7-4-2-6-3-5-7;1-2-3;/h2-9,14H,10-13H2,1H3,(H2,25,26,27,28);2-5H,6-9H2,1H3;2-5H,6-9,13H2,1H3;1-5H,(H,14,15,16);1-4H;4-6H2,1-3H3;6H,2-5H2,1H3;1H3;1H.

What are the key properties of acetonitrile;(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;[4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;N,N-diethylethanamine;1-methylpiperazine;(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;molecular hydrogen;4-nitrobenzoyl chloride?

acetonitrile;(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;[4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;N,N-diethylethanamine;1-methylpiperazine;(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;molecular hydrogen;4-nitrobenzoyl chloride has a molecular weight of 1597.54 g/mol, XLogP of 13.07, 15 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;2-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine;[4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;N,N-diethylethanamine;1-methylpiperazine;(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;molecular hydrogen;4-nitrobenzoyl chloride is sourced from PubChem (CID 157093025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).