N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile

C62H53ClN16O3S3 — CID 87757766

About N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile

N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile (PubChem CID 87757766) has the molecular formula C62H53ClN16O3S3 and a molecular weight of 1201.87 g/mol. Its IUPAC name is N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile
• PubChem CID: 87757766
• Molecular Formula: C62H53ClN16O3S3
• Molecular Weight: 1201.87 g/mol
• Exact Mass: 1200.33
• IUPAC Name: N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile
• SMILES: CN1CCN(Cc2ccc(COc3ncc(-c4nc5ccccc5s4)c(CC#N)n3)cc2)CC1.COc1nccc(C(C#N)c2nc3ccccc3s2)n1.N#CC(c1ccnc(NCCNC(=O)c2ccc(Cl)cc2)n1)c1nc2ccccc2s1
• InChI: InChI=1S/C26H26N6OS.C22H17ClN6OS.C14H10N4OS/c1-31-12-14-32(15-13-31)17-19-6-8-20(9-7-19)18-33-26-28-16-21(22(30-26)10-11-27)25-29-23-4-2-3-5-24(23)34-25;23-15-7-5-14(6-8-15)20(30)25-11-12-27-22-26-10-9-17(29-22)16(13-24)21-28-18-3-1-2-4-19(18)31-21;1-19-14-16-7-6-10(18-14)9(8-15)13-17-11-4-2-3-5-12(11)20-13/h2-9,16H,10,12-15,17-18H2,1H3;1-10,16H,11-12H2,(H,25,30)(H,26,27,29);2-7,9H,1H3
• InChIKey: OPZJCYMOKQLAND-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 253.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.87
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile?

The IUPAC name of N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile (CID 87757766) is N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile.

What is the SMILES notation for N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile?

The canonical SMILES for N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile is CN1CCN(Cc2ccc(COc3ncc(-c4nc5ccccc5s4)c(CC#N)n3)cc2)CC1.COc1nccc(C(C#N)c2nc3ccccc3s2)n1.N#CC(c1ccnc(NCCNC(=O)c2ccc(Cl)cc2)n1)c1nc2ccccc2s1.

What is the InChIKey of N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile?

The InChIKey is OPZJCYMOKQLAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6OS.C22H17ClN6OS.C14H10N4OS/c1-31-12-14-32(15-13-31)17-19-6-8-20(9-7-19)18-33-26-28-16-21(22(30-26)10-11-27)25-29-23-4-2-3-5-24(23)34-25;23-15-7-5-14(6-8-15)20(30)25-11-12-27-22-26-10-9-17(29-22)16(13-24)21-28-18-3-1-2-4-19(18)31-21;1-19-14-16-7-6-10(18-14)9(8-15)13-17-11-4-2-3-5-12(11)20-13/h2-9,16H,10,12-15,17-18H2,1H3;1-10,16H,11-12H2,(H,25,30)(H,26,27,29);2-7,9H,1H3.

What are the key properties of N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile?

N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile has a molecular weight of 1201.87 g/mol, XLogP of 11.13, 17 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]-4-chlorobenzamide;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile;2-[5-(1,3-benzothiazol-2-yl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 87757766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).