(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-[bis(2-methoxyethyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-(2H-triazol-4-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one

C93H108FN21O8 — CID 159936750

About (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-[bis(2-methoxyethyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-(2H-triazol-4-ylmethoxy)phenyl]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-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-[bis(2-methoxyethyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-(2H-triazol-4-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (PubChem CID 159936750) has the molecular formula C93H108FN21O8 and a molecular weight of 1667.02 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-[bis(2-methoxyethyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-(2H-triazol-4-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-[bis(2-methoxyethyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-(2H-triazol-4-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
• PubChem CID: 159936750
• Molecular Formula: C93H108FN21O8
• Molecular Weight: 1667.02 g/mol
• Exact Mass: 1665.87
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-[bis(2-methoxyethyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-(2H-triazol-4-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
• SMILES: COCCN(C/C=C/C(=O)N1CC[C@@H](n2c(C)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCOC.Cc1c(-c2ccc(OCc3cn[nH]n3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1.Cc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCCN(C(=O)/C=C/CN(C)C2CC2)C1
• InChI: InChI=1S/C33H40N6O4.C32H35FN6O2.C28H33N9O2/c1-24-30(25-11-13-28(14-12-25)43-27-8-5-4-6-9-27)31-32(34)35-23-36-33(31)39(24)26-15-17-38(22-26)29(40)10-7-16-37(18-20-41-2)19-21-42-3;1-21-29(22-10-14-26(15-11-22)41-27-8-3-6-23(33)18-27)30-31(34)35-20-36-32(30)39(21)25-7-4-17-38(19-25)28(40)9-5-16-37(2)24-12-13-24;1-18-25(19-5-9-23(10-6-19)39-16-20-14-32-34-33-20)26-27(29)30-17-31-28(26)37(18)22-11-13-36(15-22)24(38)4-3-12-35(2)21-7-8-21/h4-14,23,26H,15-22H2,1-3H3,(H2,34,35,36);3,5-6,8-11,14-15,18,20,24-25H,4,7,12-13,16-17,19H2,1-2H3,(H2,34,35,36);3-6,9-10,14,17,21-22H,7-8,11-13,15-16H2,1-2H3,(H2,29,30,31)(H,32,33,34)/b10-7+;9-5+;4-3+/t26-;25-;22-/m111/s1
• InChIKey: OAIQZOGTZAZHDD-FDQNOJDJSA-N
• XLogP: 13.55
• TPSA: 328.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.02
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-[bis(2-methoxyethyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-(2H-triazol-4-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?

The IUPAC name of (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-[bis(2-methoxyethyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-(2H-triazol-4-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (CID 159936750) is (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-[bis(2-methoxyethyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-(2H-triazol-4-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.

What is the SMILES notation for (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-[bis(2-methoxyethyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-(2H-triazol-4-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?

The canonical SMILES for (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-[bis(2-methoxyethyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-(2H-triazol-4-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is COCCN(C/C=C/C(=O)N1CC[C@@H](n2c(C)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCOC.Cc1c(-c2ccc(OCc3cn[nH]n3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1.Cc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCCN(C(=O)/C=C/CN(C)C2CC2)C1.

What is the InChIKey of (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-[bis(2-methoxyethyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-(2H-triazol-4-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?

The InChIKey is OAIQZOGTZAZHDD-FDQNOJDJSA-N. The full InChI is InChI=1S/C33H40N6O4.C32H35FN6O2.C28H33N9O2/c1-24-30(25-11-13-28(14-12-25)43-27-8-5-4-6-9-27)31-32(34)35-23-36-33(31)39(24)26-15-17-38(22-26)29(40)10-7-16-37(18-20-41-2)19-21-42-3;1-21-29(22-10-14-26(15-11-22)41-27-8-3-6-23(33)18-27)30-31(34)35-20-36-32(30)39(21)25-7-4-17-38(19-25)28(40)9-5-16-37(2)24-12-13-24;1-18-25(19-5-9-23(10-6-19)39-16-20-14-32-34-33-20)26-27(29)30-17-31-28(26)37(18)22-11-13-36(15-22)24(38)4-3-12-35(2)21-7-8-21/h4-14,23,26H,15-22H2,1-3H3,(H2,34,35,36);3,5-6,8-11,14-15,18,20,24-25H,4,7,12-13,16-17,19H2,1-2H3,(H2,34,35,36);3-6,9-10,14,17,21-22H,7-8,11-13,15-16H2,1-2H3,(H2,29,30,31)(H,32,33,34)/b10-7+;9-5+;4-3+/t26-;25-;22-/m111/s1.

What are the key properties of (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-[bis(2-methoxyethyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-(2H-triazol-4-ylmethoxy)phenyl]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-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-[bis(2-methoxyethyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-(2H-triazol-4-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one has a molecular weight of 1667.02 g/mol, XLogP of 13.55, 30 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-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-[bis(2-methoxyethyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-(2H-triazol-4-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 159936750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).