N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide

C86H86ClN19O12 — CID 161476240

About N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 161476240) has the molecular formula C86H86ClN19O12 and a molecular weight of 1613.21 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 161476240
• Molecular Formula: C86H86ClN19O12
• Molecular Weight: 1613.21 g/mol
• Exact Mass: 1611.64
• IUPAC Name: N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3OC)ncc2Cl)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3OC)ncc2C)c1
• InChI: InChI=1S/C22H22ClN5O4.C22H23N5O3.C21H21N5O2.C21H20N4O3/c1-5-18(29)25-13-7-6-8-14(11-13)26-21-15(23)12-24-22(28-21)27-16-9-10-17(30-2)20(32-4)19(16)31-3;1-5-20(28)24-15-7-6-8-16(11-15)25-21-14(2)13-23-22(27-21)26-18-10-9-17(29-3)12-19(18)30-4;1-4-19(27)23-15-8-7-9-16(12-15)24-20-14(2)13-22-21(26-20)25-17-10-5-6-11-18(17)28-3;1-4-19(26)23-15-8-7-9-16(12-15)28-20-14(2)13-22-21(25-20)24-17-10-5-6-11-18(17)27-3/h5-12H,1H2,2-4H3,(H,25,29)(H2,24,26,27,28);5-13H,1H2,2-4H3,(H,24,28)(H2,23,25,26,27);4-13H,1H2,2-3H3,(H,23,27)(H2,22,24,25,26);4-13H,1H2,2-3H3,(H,23,26)(H,22,24,25)
• InChIKey: WDTDNMIDKBZHBV-UHFFFAOYSA-N
• XLogP: 18.04
• TPSA: 377.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1613.21
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 161476240) is N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3OC)ncc2Cl)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3OC)ncc2C)c1.

What is the InChIKey of N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The InChIKey is WDTDNMIDKBZHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4.C22H23N5O3.C21H21N5O2.C21H20N4O3/c1-5-18(29)25-13-7-6-8-14(11-13)26-21-15(23)12-24-22(28-21)27-16-9-10-17(30-2)20(32-4)19(16)31-3;1-5-20(28)24-15-7-6-8-16(11-15)25-21-14(2)13-23-22(27-21)26-18-10-9-17(29-3)12-19(18)30-4;1-4-19(27)23-15-8-7-9-16(12-15)24-20-14(2)13-22-21(26-20)25-17-10-5-6-11-18(17)28-3;1-4-19(26)23-15-8-7-9-16(12-15)28-20-14(2)13-22-21(25-20)24-17-10-5-6-11-18(17)27-3/h5-12H,1H2,2-4H3,(H,25,29)(H2,24,26,27,28);5-13H,1H2,2-4H3,(H,24,28)(H2,23,25,26,27);4-13H,1H2,2-3H3,(H,23,27)(H2,22,24,25,26);4-13H,1H2,2-3H3,(H,23,26)(H,22,24,25).

What are the key properties of N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?

N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 1613.21 g/mol, XLogP of 18.04, 31 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 161476240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).