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

C92H99Cl2FN18O7 — CID 162068427

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

(E)-1-[(3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[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-[2-methoxyethyl(methyl)amino]but-2-en-1-one (PubChem CID 162068427) has the molecular formula C92H99Cl2FN18O7 and a molecular weight of 1658.83 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[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-[2-methoxyethyl(methyl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[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-[2-methoxyethyl(methyl)amino]but-2-en-1-one
• PubChem CID: 162068427
• Molecular Formula: C92H99Cl2FN18O7
• Molecular Weight: 1658.83 g/mol
• Exact Mass: 1656.73
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[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-[2-methoxyethyl(methyl)amino]but-2-en-1-one
• SMILES: CN(C/C=C/C(=O)N1CCCC(n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1.COCCN(C)C/C=C/C(=O)N1CC[C@@H](n2c(C)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C31H33ClN6O2.C31H36N6O3.C30H30ClFN6O2/c1-36(22-13-14-22)17-6-10-26(39)37-18-5-7-23(19-37)38-29(32)27(28-30(33)34-20-35-31(28)38)21-11-15-25(16-12-21)40-24-8-3-2-4-9-24;1-22-28(23-11-13-26(14-12-23)40-25-8-5-4-6-9-25)29-30(32)33-21-34-31(29)37(22)24-15-17-36(20-24)27(38)10-7-16-35(2)18-19-39-3;1-36(21-9-10-21)14-3-6-25(39)37-15-13-22(17-37)38-28(31)26(27-29(33)34-18-35-30(27)38)19-7-11-23(12-8-19)40-24-5-2-4-20(32)16-24/h2-4,6,8-12,15-16,20,22-23H,5,7,13-14,17-19H2,1H3,(H2,33,34,35);4-14,21,24H,15-20H2,1-3H3,(H2,32,33,34);2-8,11-12,16,18,21-22H,9-10,13-15,17H2,1H3,(H2,33,34,35)/b10-6+;10-7+;6-3+/t;24-;22-/m.11/s1
• InChIKey: ZATICJMHEYSWII-DLZDKOSISA-N
• XLogP: 16.32
• TPSA: 277.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1658.83
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of (E)-1-[(3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[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-[2-methoxyethyl(methyl)amino]but-2-en-1-one (CID 162068427) is (E)-1-[(3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[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-[2-methoxyethyl(methyl)amino]but-2-en-1-one.

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

The canonical SMILES for (E)-1-[(3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[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-[2-methoxyethyl(methyl)amino]but-2-en-1-one is CN(C/C=C/C(=O)N1CCCC(n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1.COCCN(C)C/C=C/C(=O)N1CC[C@@H](n2c(C)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

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

The InChIKey is ZATICJMHEYSWII-DLZDKOSISA-N. The full InChI is InChI=1S/C31H33ClN6O2.C31H36N6O3.C30H30ClFN6O2/c1-36(22-13-14-22)17-6-10-26(39)37-18-5-7-23(19-37)38-29(32)27(28-30(33)34-20-35-31(28)38)21-11-15-25(16-12-21)40-24-8-3-2-4-9-24;1-22-28(23-11-13-26(14-12-23)40-25-8-5-4-6-9-25)29-30(32)33-21-34-31(29)37(22)24-15-17-36(20-24)27(38)10-7-16-35(2)18-19-39-3;1-36(21-9-10-21)14-3-6-25(39)37-15-13-22(17-37)38-28(31)26(27-29(33)34-18-35-30(27)38)19-7-11-23(12-8-19)40-24-5-2-4-20(32)16-24/h2-4,6,8-12,15-16,20,22-23H,5,7,13-14,17-19H2,1H3,(H2,33,34,35);4-14,21,24H,15-20H2,1-3H3,(H2,32,33,34);2-8,11-12,16,18,21-22H,9-10,13-15,17H2,1H3,(H2,33,34,35)/b10-6+;10-7+;6-3+/t;24-;22-/m.11/s1.

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

(E)-1-[(3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[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-[2-methoxyethyl(methyl)amino]but-2-en-1-one has a molecular weight of 1658.83 g/mol, XLogP of 16.32, 26 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[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-[2-methoxyethyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 162068427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).