tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C56H66ClN13O9S — CID 159554290

About tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 159554290) has the molecular formula C56H66ClN13O9S and a molecular weight of 1132.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 159554290
• Molecular Formula: C56H66ClN13O9S
• Molecular Weight: 1132.75 g/mol
• Exact Mass: 1131.45
• IUPAC Name: tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OCC)ncc2Cl)c1
• InChI: InChI=1S/C30H35ClN6O5.C26H31N7O4S/c1-6-26(38)33-20-9-8-10-22(17-20)41-27-23(31)19-32-28(35-27)34-24-12-11-21(18-25(24)40-7-2)36-13-15-37(16-14-36)29(39)42-30(3,4)5;1-5-24(34)28-19-7-6-8-20(15-19)29-25-18(2)17-27-26(31-25)30-22-10-9-21(16-23(22)37-3)32-11-13-33(14-12-32)38(4,35)36/h6,8-12,17-19H,1,7,13-16H2,2-5H3,(H,33,38)(H,32,34,35);5-10,15-17H,1,11-14H2,2-4H3,(H,28,34)(H2,27,29,30,31)
• InChIKey: MFUJEZISBVKMLV-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 246.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.75
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 159554290) is tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OCC)ncc2Cl)c1.

What is the InChIKey of tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is MFUJEZISBVKMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O5.C26H31N7O4S/c1-6-26(38)33-20-9-8-10-22(17-20)41-27-23(31)19-32-28(35-27)34-24-12-11-21(18-25(24)40-7-2)36-13-15-37(16-14-36)29(39)42-30(3,4)5;1-5-24(34)28-19-7-6-8-20(15-19)29-25-18(2)17-27-26(31-25)30-22-10-9-21(16-23(22)37-3)32-11-13-33(14-12-32)38(4,35)36/h6,8-12,17-19H,1,7,13-16H2,2-5H3,(H,33,38)(H,32,34,35);5-10,15-17H,1,11-14H2,2-4H3,(H,28,34)(H2,27,29,30,31).

What are the key properties of tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1132.75 g/mol, XLogP of 9.73, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159554290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).