N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide

C110H111F9N28O6 — CID 159951671

About N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide

N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (PubChem CID 159951671) has the molecular formula C110H111F9N28O6 and a molecular weight of 2092.27 g/mol. Its IUPAC name is N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
• PubChem CID: 159951671
• Molecular Formula: C110H111F9N28O6
• Molecular Weight: 2092.27 g/mol
• Exact Mass: 2090.91
• IUPAC Name: N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2ccn3CO)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ccc23)c1
• InChI: InChI=1S/2C28H29F2N7O2.C27H26F3N7O.C27H27F2N7O/c1-4-24(38)32-19-7-5-6-18(16-19)28(29,30)25-21-10-11-31-26(21)35-27(34-25)33-22-9-8-20(17-23(22)39-3)37-14-12-36(2)13-15-37;1-3-24(39)31-21-6-4-5-19(17-21)28(29,30)25-23-11-12-37(18-38)26(23)34-27(33-25)32-20-7-9-22(10-8-20)36-15-13-35(2)14-16-36;1-3-23(38)32-18-6-4-5-17(15-18)27(29,30)24-20-9-10-31-25(20)35-26(34-24)33-19-7-8-22(21(28)16-19)37-13-11-36(2)12-14-37;1-3-23(37)31-20-6-4-5-18(17-20)27(28,29)24-22-11-12-30-25(22)34-26(33-24)32-19-7-9-21(10-8-19)36-15-13-35(2)14-16-36/h4-11,16-17H,1,12-15H2,2-3H3,(H,32,38)(H2,31,33,34,35);3-12,17,38H,1,13-16,18H2,2H3,(H,31,39)(H,32,33,34);3-10,15-16H,1,11-14H2,2H3,(H,32,38)(H2,31,33,34,35);3-12,17H,1,13-16H2,2H3,(H,31,37)(H2,30,32,33,34)
• InChIKey: OCERUNBLLJUWSF-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 375.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2092.27
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

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-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (CID 159951671) is N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2ccn3CO)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ccc23)c1.

What is the InChIKey of N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

The InChIKey is OCERUNBLLJUWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H29F2N7O2.C27H26F3N7O.C27H27F2N7O/c1-4-24(38)32-19-7-5-6-18(16-19)28(29,30)25-21-10-11-31-26(21)35-27(34-25)33-22-9-8-20(17-23(22)39-3)37-14-12-36(2)13-15-37;1-3-24(39)31-21-6-4-5-19(17-21)28(29,30)25-23-11-12-37(18-38)26(23)34-27(33-25)32-20-7-9-22(10-8-20)36-15-13-35(2)14-16-36;1-3-23(38)32-18-6-4-5-17(15-18)27(29,30)24-20-9-10-31-25(20)35-26(34-24)33-19-7-8-22(21(28)16-19)37-13-11-36(2)12-14-37;1-3-23(37)31-20-6-4-5-18(17-20)27(28,29)24-22-11-12-30-25(22)34-26(33-24)32-19-7-9-21(10-8-19)36-15-13-35(2)14-16-36/h4-11,16-17H,1,12-15H2,2-3H3,(H,32,38)(H2,31,33,34,35);3-12,17,38H,1,13-16,18H2,2H3,(H,31,39)(H,32,33,34);3-10,15-16H,1,11-14H2,2H3,(H,32,38)(H2,31,33,34,35);3-12,17H,1,13-16H2,2H3,(H,31,37)(H2,30,32,33,34).

What are the key properties of N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 2092.27 g/mol, XLogP of 18.44, 30 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[difluoro-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 159951671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).