(E)-N-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

C89H96Cl2N22O6 — CID 159591276

About (E)-N-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

(E)-N-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 159591276) has the molecular formula C89H96Cl2N22O6 and a molecular weight of 1640.80 g/mol. Its IUPAC name is (E)-N-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-N-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 159591276
• Molecular Formula: C89H96Cl2N22O6
• Molecular Weight: 1640.80 g/mol
• Exact Mass: 1638.73
• IUPAC Name: (E)-N-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](n2cc(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CC[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.COc1cc(-c2cn([C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)ccc1C
• InChI: InChI=1S/C25H25ClN6O.C24H30N6O2.C21H23N5O2.C19H18ClN5O/c1-30(2)13-5-8-22(33)31(3)19-6-4-7-20(14-19)32-15-21(17-9-11-18(26)12-10-17)23-24(27)28-16-29-25(23)32;1-16-7-8-17(12-20(16)32-4)19-14-30(24-22(19)23(25)26-15-27-24)18-9-11-29(13-18)21(31)6-5-10-28(2)3;1-4-18(27)25-8-7-15(10-25)26-11-16(19-20(22)23-12-24-21(19)26)14-6-5-13(2)17(9-14)28-3;1-2-16(26)24-8-7-14(9-24)25-10-15(12-3-5-13(20)6-4-12)17-18(21)22-11-23-19(17)25/h4-12,14-16H,13H2,1-3H3,(H2,27,28,29);5-8,12,14-15,18H,9-11,13H2,1-4H3,(H2,25,26,27);4-6,9,11-12,15H,1,7-8,10H2,2-3H3,(H2,22,23,24);2-6,10-11,14H,1,7-9H2,(H2,21,22,23)/b8-5+;6-5+;;/t;18-;15-;14-/m.111/s1
• InChIKey: MKGRJMVGMLSBFH-FRGQWWBLSA-N
• XLogP: 13.54
• TPSA: 333.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1640.80
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

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)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-N-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 159591276) is (E)-N-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-N-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-N-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2cc(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CC[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.COc1cc(-c2cn([C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)ccc1C.

What is the InChIKey of (E)-N-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is MKGRJMVGMLSBFH-FRGQWWBLSA-N. The full InChI is InChI=1S/C25H25ClN6O.C24H30N6O2.C21H23N5O2.C19H18ClN5O/c1-30(2)13-5-8-22(33)31(3)19-6-4-7-20(14-19)32-15-21(17-9-11-18(26)12-10-17)23-24(27)28-16-29-25(23)32;1-16-7-8-17(12-20(16)32-4)19-14-30(24-22(19)23(25)26-15-27-24)18-9-11-29(13-18)21(31)6-5-10-28(2)3;1-4-18(27)25-8-7-15(10-25)26-11-16(19-20(22)23-12-24-21(19)26)14-6-5-13(2)17(9-14)28-3;1-2-16(26)24-8-7-14(9-24)25-10-15(12-3-5-13(20)6-4-12)17-18(21)22-11-23-19(17)25/h4-12,14-16H,13H2,1-3H3,(H2,27,28,29);5-8,12,14-15,18H,9-11,13H2,1-4H3,(H2,25,26,27);4-6,9,11-12,15H,1,7-8,10H2,2-3H3,(H2,22,23,24);2-6,10-11,14H,1,7-9H2,(H2,21,22,23)/b8-5+;6-5+;;/t;18-;15-;14-/m.111/s1.

What are the key properties of (E)-N-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

(E)-N-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 1640.80 g/mol, XLogP of 13.54, 19 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;(E)-1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(3R)-3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159591276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).