(E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C87H92ClFN18O6 — CID 158188841

About (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 158188841) has the molecular formula C87H92ClFN18O6 and a molecular weight of 1540.26 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 158188841
• Molecular Formula: C87H92ClFN18O6
• Molecular Weight: 1540.26 g/mol
• Exact Mass: 1538.71
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)C/C=C/C(=O)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CCC(n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C)C1
• InChI: InChI=1S/C30H31FN6O2.C29H32N6O2.C28H29ClN6O2/c1-35(21-11-12-21)16-5-8-25(38)36-17-15-22(18-36)37-28(31)26(27-29(32)33-19-34-30(27)37)20-9-13-24(14-10-20)39-23-6-3-2-4-7-23;1-20-26(21-11-13-24(14-12-21)37-23-8-5-4-6-9-23)27-28(30)31-19-32-29(27)35(20)22-15-17-34(18-22)25(36)10-7-16-33(2)3;1-33(2)15-6-9-23(36)34-16-14-20(17-34)35-26(29)24(25-27(30)31-18-32-28(25)35)19-10-12-22(13-11-19)37-21-7-4-3-5-8-21/h2-10,13-14,19,21-22H,11-12,15-18H2,1H3,(H2,32,33,34);4-14,19,22H,15-18H2,1-3H3,(H2,30,31,32);3-13,18,20H,14-17H2,1-2H3,(H2,30,31,32)/b8-5+;10-7+;9-6+/t;22-;20-/m.11/s1
• InChIKey: FZMJKUZPAODDLD-BDHAQREPSA-N
• XLogP: 14.73
• TPSA: 268.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.26
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 158188841) is (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CCC(n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C)C1.

What is the InChIKey of (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is FZMJKUZPAODDLD-BDHAQREPSA-N. The full InChI is InChI=1S/C30H31FN6O2.C29H32N6O2.C28H29ClN6O2/c1-35(21-11-12-21)16-5-8-25(38)36-17-15-22(18-36)37-28(31)26(27-29(32)33-19-34-30(27)37)20-9-13-24(14-10-20)39-23-6-3-2-4-7-23;1-20-26(21-11-13-24(14-12-21)37-23-8-5-4-6-9-23)27-28(30)31-19-32-29(27)35(20)22-15-17-34(18-22)25(36)10-7-16-33(2)3;1-33(2)15-6-9-23(36)34-16-14-20(17-34)35-26(29)24(25-27(30)31-18-32-28(25)35)19-10-12-22(13-11-19)37-21-7-4-3-5-8-21/h2-10,13-14,19,21-22H,11-12,15-18H2,1H3,(H2,32,33,34);4-14,19,22H,15-18H2,1-3H3,(H2,30,31,32);3-13,18,20H,14-17H2,1-2H3,(H2,30,31,32)/b8-5+;10-7+;9-6+/t;22-;20-/m.11/s1.

What are the key properties of (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

(E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 1540.26 g/mol, XLogP of 14.73, 22 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 158188841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).