4-[2-(buta-1,3-dien-2-ylamino)anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-[2-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[5-ethyl-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-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C114H126ClN29O4S — CID 167556522

About 4-[2-(buta-1,3-dien-2-ylamino)anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-[2-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[5-ethyl-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-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

4-[2-(buta-1,3-dien-2-ylamino)anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-[2-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[5-ethyl-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-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 167556522) has the molecular formula C114H126ClN29O4S and a molecular weight of 2033.98 g/mol. Its IUPAC name is 4-[2-(buta-1,3-dien-2-ylamino)anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-[2-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[5-ethyl-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-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 4-[2-(buta-1,3-dien-2-ylamino)anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-[2-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[5-ethyl-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-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 167556522
• Molecular Formula: C114H126ClN29O4S
• Molecular Weight: 2033.98 g/mol
• Exact Mass: 2032.00
• IUPAC Name: 4-[2-(buta-1,3-dien-2-ylamino)anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-[2-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[5-ethyl-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-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=C)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1cccs1.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C1CC1.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1CC
• InChI: InChI=1S/C33H35ClN8O.C28H29N7OS.C27H31N7O.C26H31N7O/c1-5-23(3)36-28-11-6-7-12-29(28)38-31-26(32(43)39-30-22(2)9-8-10-27(30)34)21-35-33(40-31)37-24-13-15-25(16-14-24)42-19-17-41(4)18-20-42;1-3-26(36)31-23-7-4-5-8-24(23)32-27-22(25-9-6-18-37-25)19-29-28(33-27)30-20-10-12-21(13-11-20)35-16-14-34(2)15-17-35;1-3-25(35)30-23-6-4-5-7-24(23)31-26-22(19-8-9-19)18-28-27(32-26)29-20-10-12-21(13-11-20)34-16-14-33(2)15-17-34;1-4-19-18-27-26(28-20-10-12-21(13-11-20)33-16-14-32(3)15-17-33)31-25(19)30-23-9-7-6-8-22(23)29-24(34)5-2/h5-16,21,36H,1,3,17-20H2,2,4H3,(H,39,43)(H2,35,37,38,40);3-13,18-19H,1,14-17H2,2H3,(H,31,36)(H2,29,30,32,33);3-7,10-13,18-19H,1,8-9,14-17H2,2H3,(H,30,35)(H2,28,29,31,32);5-13,18H,2,4,14-17H2,1,3H3,(H,29,34)(H2,27,28,30,31)
• InChIKey: DBUJQKHBHDYZOY-UHFFFAOYSA-N
• XLogP: 21.73
• TPSA: 353.71 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 34
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2033.98
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(buta-1,3-dien-2-ylamino)anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-[2-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[5-ethyl-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-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of 4-[2-(buta-1,3-dien-2-ylamino)anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-[2-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[5-ethyl-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-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 167556522) is 4-[2-(buta-1,3-dien-2-ylamino)anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-[2-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[5-ethyl-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-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for 4-[2-(buta-1,3-dien-2-ylamino)anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-[2-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[5-ethyl-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-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for 4-[2-(buta-1,3-dien-2-ylamino)anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-[2-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[5-ethyl-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-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=C)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1cccs1.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C1CC1.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1CC.

What is the InChIKey of 4-[2-(buta-1,3-dien-2-ylamino)anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-[2-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[5-ethyl-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-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is DBUJQKHBHDYZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN8O.C28H29N7OS.C27H31N7O.C26H31N7O/c1-5-23(3)36-28-11-6-7-12-29(28)38-31-26(32(43)39-30-22(2)9-8-10-27(30)34)21-35-33(40-31)37-24-13-15-25(16-14-24)42-19-17-41(4)18-20-42;1-3-26(36)31-23-7-4-5-8-24(23)32-27-22(25-9-6-18-37-25)19-29-28(33-27)30-20-10-12-21(13-11-20)35-16-14-34(2)15-17-35;1-3-25(35)30-23-6-4-5-7-24(23)31-26-22(19-8-9-19)18-28-27(32-26)29-20-10-12-21(13-11-20)34-16-14-33(2)15-17-34;1-4-19-18-27-26(28-20-10-12-21(13-11-20)33-16-14-32(3)15-17-33)31-25(19)30-23-9-7-6-8-22(23)29-24(34)5-2/h5-16,21,36H,1,3,17-20H2,2,4H3,(H,39,43)(H2,35,37,38,40);3-13,18-19H,1,14-17H2,2H3,(H,31,36)(H2,29,30,32,33);3-7,10-13,18-19H,1,8-9,14-17H2,2H3,(H,30,35)(H2,28,29,31,32);5-13,18H,2,4,14-17H2,1,3H3,(H,29,34)(H2,27,28,30,31).

What are the key properties of 4-[2-(buta-1,3-dien-2-ylamino)anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-[2-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[5-ethyl-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-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

4-[2-(buta-1,3-dien-2-ylamino)anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-[2-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[5-ethyl-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-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2033.98 g/mol, XLogP of 21.73, 34 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(buta-1,3-dien-2-ylamino)anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-[2-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[[5-ethyl-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-thiophen-2-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 167556522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).