(E)-N-[3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one

C89H95ClF2N18O6 — CID 157297692

About (E)-N-[3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one

(E)-N-[3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one (PubChem CID 157297692) has the molecular formula C89H95ClF2N18O6 and a molecular weight of 1586.31 g/mol. Its IUPAC name is (E)-N-[3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-N-[3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one
• PubChem CID: 157297692
• Molecular Formula: C89H95ClF2N18O6
• Molecular Weight: 1586.31 g/mol
• Exact Mass: 1584.73
• IUPAC Name: (E)-N-[3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one
• SMILES: COCCN(C)C/C=C/C(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.Cc1c(-c2ccc(Cl)cc2)c2c(N)ncnc2n1-c1cccc(N(C)C(=O)/C=C/CN(C)C2CC2)c1.Cc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1
• InChI: InChI=1S/C31H33FN6O2.C30H33FN6O3.C28H29ClN6O/c1-20-28(21-8-12-25(13-9-21)40-26-6-3-5-22(32)17-26)29-30(33)34-19-35-31(29)38(20)24-14-16-37(18-24)27(39)7-4-15-36(2)23-10-11-23;1-35(17-18-39-2)15-6-9-25(38)36-16-14-22(19-36)37-28(31)26(27-29(32)33-20-34-30(27)37)21-10-12-24(13-11-21)40-23-7-4-3-5-8-23;1-18-25(19-9-11-20(29)12-10-19)26-27(30)31-17-32-28(26)35(18)23-7-4-6-22(16-23)34(3)24(36)8-5-15-33(2)21-13-14-21/h3-9,12-13,17,19,23-24H,10-11,14-16,18H2,1-2H3,(H2,33,34,35);3-13,20,22H,14-19H2,1-2H3,(H2,32,33,34);4-12,16-17,21H,13-15H2,1-3H3,(H2,30,31,32)/b7-4+;9-6+;8-5+/t24-;22-;/m11./s1
• InChIKey: BBNKIVCNAQFJRW-DMTWSNFUSA-N
• XLogP: 15.11
• TPSA: 268.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1586.31
LogP ≤ 5	15.11
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)-N-[3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one?

The IUPAC name of (E)-N-[3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one (CID 157297692) is (E)-N-[3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one.

What is the SMILES notation for (E)-N-[3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one?

The canonical SMILES for (E)-N-[3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one is COCCN(C)C/C=C/C(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.Cc1c(-c2ccc(Cl)cc2)c2c(N)ncnc2n1-c1cccc(N(C)C(=O)/C=C/CN(C)C2CC2)c1.Cc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1.

What is the InChIKey of (E)-N-[3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one?

The InChIKey is BBNKIVCNAQFJRW-DMTWSNFUSA-N. The full InChI is InChI=1S/C31H33FN6O2.C30H33FN6O3.C28H29ClN6O/c1-20-28(21-8-12-25(13-9-21)40-26-6-3-5-22(32)17-26)29-30(33)34-19-35-31(29)38(20)24-14-16-37(18-24)27(39)7-4-15-36(2)23-10-11-23;1-35(17-18-39-2)15-6-9-25(38)36-16-14-22(19-36)37-28(31)26(27-29(32)33-20-34-30(27)37)21-10-12-24(13-11-21)40-23-7-4-3-5-8-23;1-18-25(19-9-11-20(29)12-10-19)26-27(30)31-17-32-28(26)35(18)23-7-4-6-22(16-23)34(3)24(36)8-5-15-33(2)21-13-14-21/h3-9,12-13,17,19,23-24H,10-11,14-16,18H2,1-2H3,(H2,33,34,35);3-13,20,22H,14-19H2,1-2H3,(H2,32,33,34);4-12,16-17,21H,13-15H2,1-3H3,(H2,30,31,32)/b7-4+;9-6+;8-5+/t24-;22-;/m11./s1.

What are the key properties of (E)-N-[3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one?

(E)-N-[3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one has a molecular weight of 1586.31 g/mol, XLogP of 15.11, 25 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 157297692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).