N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]prop-2-enamide;N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C115H118ClFN28O7S — CID 167533883

About N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]prop-2-enamide;N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]prop-2-enamide;N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 167533883) has the molecular formula C115H118ClFN28O7S and a molecular weight of 2090.92 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]prop-2-enamide;N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]prop-2-enamide;N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 167533883
• Molecular Formula: C115H118ClFN28O7S
• Molecular Weight: 2090.92 g/mol
• Exact Mass: 2088.91
• IUPAC Name: N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]prop-2-enamide;N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(F)c1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2ccsc12.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccoc1.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OCc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C37H37N7O3.C28H29N7O2.C26H27N7OS.C24H25ClFN7O/c1-3-35(45)40-32-11-7-8-12-33(32)41-36-34(46-26-27-13-19-31(20-14-27)47-30-9-5-4-6-10-30)25-38-37(42-36)39-28-15-17-29(18-16-28)44-23-21-43(2)22-24-44;1-3-26(36)31-24-6-4-5-7-25(24)32-27-23(20-12-17-37-19-20)18-29-28(33-27)30-21-8-10-22(11-9-21)35-15-13-34(2)14-16-35;1-3-23(34)28-20-6-4-5-7-21(20)29-25-24-22(12-17-35-24)30-26(31-25)27-18-8-10-19(11-9-18)33-15-13-32(2)14-16-33;1-3-21(34)29-20-6-4-5-19(26)22(20)30-23-18(25)15-27-24(31-23)28-16-7-9-17(10-8-16)33-13-11-32(2)12-14-33/h3-20,25H,1,21-24,26H2,2H3,(H,40,45)(H2,38,39,41,42);3-12,17-19H,1,13-16H2,2H3,(H,31,36)(H2,29,30,32,33);3-12,17H,1,13-16H2,2H3,(H,28,34)(H2,27,29,30,31);3-10,15H,1,11-14H2,2H3,(H,29,34)(H2,27,28,30,31)
• InChIKey: AICYEDGTASWGRX-UHFFFAOYSA-N
• XLogP: 22.00
• TPSA: 373.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 34
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2090.92
LogP ≤ 5	22.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]prop-2-enamide;N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]prop-2-enamide;N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 167533883) is N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]prop-2-enamide;N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]prop-2-enamide;N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]prop-2-enamide;N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(F)c1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2ccsc12.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccoc1.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OCc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]prop-2-enamide;N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is AICYEDGTASWGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N7O3.C28H29N7O2.C26H27N7OS.C24H25ClFN7O/c1-3-35(45)40-32-11-7-8-12-33(32)41-36-34(46-26-27-13-19-31(20-14-27)47-30-9-5-4-6-10-30)25-38-37(42-36)39-28-15-17-29(18-16-28)44-23-21-43(2)22-24-44;1-3-26(36)31-24-6-4-5-7-25(24)32-27-23(20-12-17-37-19-20)18-29-28(33-27)30-21-8-10-22(11-9-21)35-15-13-34(2)14-16-35;1-3-23(34)28-20-6-4-5-7-21(20)29-25-24-22(12-17-35-24)30-26(31-25)27-18-8-10-19(11-9-18)33-15-13-32(2)14-16-33;1-3-21(34)29-20-6-4-5-19(26)22(20)30-23-18(25)15-27-24(31-23)28-16-7-9-17(10-8-16)33-13-11-32(2)12-14-33/h3-20,25H,1,21-24,26H2,2H3,(H,40,45)(H2,38,39,41,42);3-12,17-19H,1,13-16H2,2H3,(H,31,36)(H2,29,30,32,33);3-12,17H,1,13-16H2,2H3,(H,28,34)(H2,27,29,30,31);3-10,15H,1,11-14H2,2H3,(H,29,34)(H2,27,28,30,31).

What are the key properties of N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]prop-2-enamide;N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]prop-2-enamide;N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2090.92 g/mol, XLogP of 22.00, 34 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]prop-2-enamide;N-[2-[[5-(furan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 167533883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).