(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-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl(propyl)amino]but-2-en-1-one

C122H129Cl4FN24O10 — CID 157147595

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-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl(propyl)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-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl(propyl)amino]but-2-en-1-one (PubChem CID 157147595) has the molecular formula C122H129Cl4FN24O10 and a molecular weight of 2252.34 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-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl(propyl)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-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl(propyl)amino]but-2-en-1-one
• PubChem CID: 157147595
• Molecular Formula: C122H129Cl4FN24O10
• Molecular Weight: 2252.34 g/mol
• Exact Mass: 2248.91
• 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-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl(propyl)amino]but-2-en-1-one
• SMILES: CCCN(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)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)[C@@H]1CCOC1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)[C@H]1CCOC1
• InChI: InChI=1S/2C31H33ClN6O3.C30H30ClFN6O2.C30H33ClN6O2/c2*1-36(23-14-17-40-19-23)15-5-8-26(39)37-16-13-22(18-37)38-29(32)27(28-30(33)34-20-35-31(28)38)21-9-11-25(12-10-21)41-24-6-3-2-4-7-24;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;1-3-16-35(2)17-7-10-25(38)36-18-15-22(19-36)37-28(31)26(27-29(32)33-20-34-30(27)37)21-11-13-24(14-12-21)39-23-8-5-4-6-9-23/h2*2-12,20,22-23H,13-19H2,1H3,(H2,33,34,35);2-8,11-12,16,18,21-22H,9-10,13-15,17H2,1H3,(H2,33,34,35);4-14,20,22H,3,15-19H2,1-2H3,(H2,32,33,34)/b2*8-5+;6-3+;10-7+/t22-,23+;22-,23-;2*22-/m1111/s1
• InChIKey: AKWOAQYQFHCEBI-RIFFXJIMSA-N
• XLogP: 21.84
• TPSA: 376.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2252.34
LogP ≤ 5	21.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

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-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl(propyl)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-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl(propyl)amino]but-2-en-1-one (CID 157147595) 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-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl(propyl)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-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl(propyl)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-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl(propyl)amino]but-2-en-1-one is CCCN(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)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)[C@@H]1CCOC1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)[C@H]1CCOC1.

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-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl(propyl)amino]but-2-en-1-one?

The InChIKey is AKWOAQYQFHCEBI-RIFFXJIMSA-N. The full InChI is InChI=1S/2C31H33ClN6O3.C30H30ClFN6O2.C30H33ClN6O2/c2*1-36(23-14-17-40-19-23)15-5-8-26(39)37-16-13-22(18-37)38-29(32)27(28-30(33)34-20-35-31(28)38)21-9-11-25(12-10-21)41-24-6-3-2-4-7-24;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;1-3-16-35(2)17-7-10-25(38)36-18-15-22(19-36)37-28(31)26(27-29(32)33-20-34-30(27)37)21-11-13-24(14-12-21)39-23-8-5-4-6-9-23/h2*2-12,20,22-23H,13-19H2,1H3,(H2,33,34,35);2-8,11-12,16,18,21-22H,9-10,13-15,17H2,1H3,(H2,33,34,35);4-14,20,22H,3,15-19H2,1-2H3,(H2,32,33,34)/b2*8-5+;6-3+;10-7+/t22-,23+;22-,23-;2*22-/m1111/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-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl(propyl)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-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl(propyl)amino]but-2-en-1-one has a molecular weight of 2252.34 g/mol, XLogP of 21.84, 33 rotatable bonds, 4 hydrogen bond donors, and 30 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-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]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-[methyl-[(3S)-oxolan-3-yl]amino]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-[methyl(propyl)amino]but-2-en-1-one is sourced from PubChem (CID 157147595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).