N-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C53H60ClN13O3 — CID 160832507

About N-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 160832507) has the molecular formula C53H60ClN13O3 and a molecular weight of 962.60 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 160832507
• Molecular Formula: C53H60ClN13O3
• Molecular Weight: 962.60 g/mol
• Exact Mass: 961.46
• IUPAC Name: N-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(C)cc1N(C)CCN(C)C.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C)ncc2Cl)c1
• InChI: InChI=1S/C28H33N7O.C25H27ClN6O2/c1-7-27(36)30-24-17-23(19(2)16-26(24)34(5)15-14-33(3)4)32-28-29-13-12-22(31-28)21-18-35(6)25-11-9-8-10-20(21)25;1-4-23(33)28-18-6-5-7-20(15-18)34-24-21(26)16-27-25(30-24)29-22-9-8-19(14-17(22)2)32-12-10-31(3)11-13-32/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
• InChIKey: SGZBWLFTYYOMSV-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 160.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.60
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 160832507) is N-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(C)cc1N(C)CCN(C)C.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C)ncc2Cl)c1.

What is the InChIKey of N-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is SGZBWLFTYYOMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O.C25H27ClN6O2/c1-7-27(36)30-24-17-23(19(2)16-26(24)34(5)15-14-33(3)4)32-28-29-13-12-22(31-28)21-18-35(6)25-11-9-8-10-20(21)25;1-4-23(33)28-18-6-5-7-20(15-18)34-24-21(26)16-27-25(30-24)29-22-9-8-19(14-17(22)2)32-12-10-31(3)11-13-32/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30).

What are the key properties of N-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 962.60 g/mol, XLogP of 9.66, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 160832507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).