N-[5-[[4-(1-acetylazetidin-3-yl)oxy-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[1-(2-fluoroethyl)azetidin-3-yl]sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C100H133Cl3F2N28O15S4 — CID 159991126

About N-[5-[[4-(1-acetylazetidin-3-yl)oxy-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[1-(2-fluoroethyl)azetidin-3-yl]sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(1-acetylazetidin-3-yl)oxy-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[1-(2-fluoroethyl)azetidin-3-yl]sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 159991126) has the molecular formula C100H133Cl3F2N28O15S4 and a molecular weight of 2239.97 g/mol. Its IUPAC name is N-[5-[[4-(1-acetylazetidin-3-yl)oxy-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[1-(2-fluoroethyl)azetidin-3-yl]sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-acetylazetidin-3-yl)oxy-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[1-(2-fluoroethyl)azetidin-3-yl]sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 159991126
• Molecular Formula: C100H133Cl3F2N28O15S4
• Molecular Weight: 2239.97 g/mol
• Exact Mass: 2236.84
• IUPAC Name: N-[5-[[4-(1-acetylazetidin-3-yl)oxy-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[1-(2-fluoroethyl)azetidin-3-yl]sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(OC3CN(S(C)(=O)=O)C3)n2)c(OC)cc1N1CCN(C)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(SC3CN(CCF)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(SC3CN(S(C)(=O)=O)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2ncc(F)c(OC3CN(C(C)=O)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C26H35ClFN7O2S.C26H34FN7O4.C25H34ClN7O4S2.C23H30ClN7O5S/c1-5-24(36)30-20-12-21(23(37-4)13-22(20)35-9-6-17(7-10-35)33(2)3)31-26-29-14-19(27)25(32-26)38-18-15-34(16-18)11-8-28;1-6-24(36)29-20-11-21(23(37-5)12-22(20)33-9-7-17(8-10-33)32(3)4)30-26-28-13-19(27)25(31-26)38-18-14-34(15-18)16(2)35;1-6-23(34)28-19-11-20(22(37-4)12-21(19)32-9-7-16(8-10-32)31(2)3)29-25-27-13-18(26)24(30-25)38-17-14-33(15-17)39(5,35)36;1-5-21(32)26-17-10-18(20(35-3)11-19(17)30-8-6-29(2)7-9-30)27-23-25-12-16(24)22(28-23)36-15-13-31(14-15)37(4,33)34/h5,12-14,17-18H,1,6-11,15-16H2,2-4H3,(H,30,36)(H,29,31,32);6,11-13,17-18H,1,7-10,14-15H2,2-5H3,(H,29,36)(H,28,30,31);6,11-13,16-17H,1,7-10,14-15H2,2-5H3,(H,28,34)(H,27,29,30);5,10-12,15H,1,6-9,13-14H2,2-4H3,(H,26,32)(H,25,27,28)
• InChIKey: OGYNRYWHNCPYMO-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 447.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 39
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2239.97
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-acetylazetidin-3-yl)oxy-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[1-(2-fluoroethyl)azetidin-3-yl]sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(1-acetylazetidin-3-yl)oxy-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[1-(2-fluoroethyl)azetidin-3-yl]sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 159991126) is N-[5-[[4-(1-acetylazetidin-3-yl)oxy-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[1-(2-fluoroethyl)azetidin-3-yl]sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(1-acetylazetidin-3-yl)oxy-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[1-(2-fluoroethyl)azetidin-3-yl]sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(1-acetylazetidin-3-yl)oxy-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[1-(2-fluoroethyl)azetidin-3-yl]sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(OC3CN(S(C)(=O)=O)C3)n2)c(OC)cc1N1CCN(C)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(SC3CN(CCF)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(SC3CN(S(C)(=O)=O)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2ncc(F)c(OC3CN(C(C)=O)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1.

What is the InChIKey of N-[5-[[4-(1-acetylazetidin-3-yl)oxy-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[1-(2-fluoroethyl)azetidin-3-yl]sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is OGYNRYWHNCPYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClFN7O2S.C26H34FN7O4.C25H34ClN7O4S2.C23H30ClN7O5S/c1-5-24(36)30-20-12-21(23(37-4)13-22(20)35-9-6-17(7-10-35)33(2)3)31-26-29-14-19(27)25(32-26)38-18-15-34(16-18)11-8-28;1-6-24(36)29-20-11-21(23(37-5)12-22(20)33-9-7-17(8-10-33)32(3)4)30-26-28-13-19(27)25(31-26)38-18-14-34(15-18)16(2)35;1-6-23(34)28-19-11-20(22(37-4)12-21(19)32-9-7-16(8-10-32)31(2)3)29-25-27-13-18(26)24(30-25)38-17-14-33(15-17)39(5,35)36;1-5-21(32)26-17-10-18(20(35-3)11-19(17)30-8-6-29(2)7-9-30)27-23-25-12-16(24)22(28-23)36-15-13-31(14-15)37(4,33)34/h5,12-14,17-18H,1,6-11,15-16H2,2-4H3,(H,30,36)(H,29,31,32);6,11-13,17-18H,1,7-10,14-15H2,2-5H3,(H,29,36)(H,28,30,31);6,11-13,16-17H,1,7-10,14-15H2,2-5H3,(H,28,34)(H,27,29,30);5,10-12,15H,1,6-9,13-14H2,2-4H3,(H,26,32)(H,25,27,28).

What are the key properties of N-[5-[[4-(1-acetylazetidin-3-yl)oxy-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[1-(2-fluoroethyl)azetidin-3-yl]sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(1-acetylazetidin-3-yl)oxy-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[1-(2-fluoroethyl)azetidin-3-yl]sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 2239.97 g/mol, XLogP of 11.97, 39 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-acetylazetidin-3-yl)oxy-5-fluoropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[1-(2-fluoroethyl)azetidin-3-yl]sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanylpyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 159991126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).