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

C134H149FN24O10 — CID 157227739

About (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl(propyl)amino]but-2-en-1-one (PubChem CID 157227739) has the molecular formula C134H149FN24O10 and a molecular weight of 2274.82 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl(propyl)amino]but-2-en-1-one
• PubChem CID: 157227739
• Molecular Formula: C134H149FN24O10
• Molecular Weight: 2274.82 g/mol
• Exact Mass: 2273.19
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)[C@@H]1CCOC1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)[C@H]1CCOC1
• InChI: InChI=1S/2C34H38N6O3.C33H35FN6O2.C33H38N6O2/c2*1-38(26-16-19-42-21-26)17-5-8-29(41)39-18-15-25(20-39)40-32(24-9-10-24)30(31-33(35)36-22-37-34(31)40)23-11-13-28(14-12-23)43-27-6-3-2-4-7-27;1-38(24-11-12-24)16-3-6-28(41)39-17-15-25(19-39)40-31(22-7-8-22)29(30-32(35)36-20-37-33(30)40)21-9-13-26(14-10-21)42-27-5-2-4-23(34)18-27;1-3-18-37(2)19-7-10-28(40)38-20-17-25(21-38)39-31(24-11-12-24)29(30-32(34)35-22-36-33(30)39)23-13-15-27(16-14-23)41-26-8-5-4-6-9-26/h2*2-8,11-14,22,24-26H,9-10,15-21H2,1H3,(H2,35,36,37);2-6,9-10,13-14,18,20,22,24-25H,7-8,11-12,15-17,19H2,1H3,(H2,35,36,37);4-10,13-16,22,24-25H,3,11-12,17-21H2,1-2H3,(H2,34,35,36)/b2*8-5+;6-3+;10-7+/t25-,26+;25-,26-;2*25-/m1111/s1
• InChIKey: ATSVBIPWXOBJEP-YMBCCYHWSA-N
• XLogP: 22.74
• TPSA: 376.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 37
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2274.82
LogP ≤ 5	22.74
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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl(propyl)amino]but-2-en-1-one (CID 157227739) is (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)[C@@H]1CCOC1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)[C@H]1CCOC1.

What is the InChIKey of (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 ATSVBIPWXOBJEP-YMBCCYHWSA-N. The full InChI is InChI=1S/2C34H38N6O3.C33H35FN6O2.C33H38N6O2/c2*1-38(26-16-19-42-21-26)17-5-8-29(41)39-18-15-25(20-39)40-32(24-9-10-24)30(31-33(35)36-22-37-34(31)40)23-11-13-28(14-12-23)43-27-6-3-2-4-7-27;1-38(24-11-12-24)16-3-6-28(41)39-17-15-25(19-39)40-31(22-7-8-22)29(30-32(35)36-20-37-33(30)40)21-9-13-26(14-10-21)42-27-5-2-4-23(34)18-27;1-3-18-37(2)19-7-10-28(40)38-20-17-25(21-38)39-31(24-11-12-24)29(30-32(34)35-22-36-33(30)39)23-13-15-27(16-14-23)41-26-8-5-4-6-9-26/h2*2-8,11-14,22,24-26H,9-10,15-21H2,1H3,(H2,35,36,37);2-6,9-10,13-14,18,20,22,24-25H,7-8,11-12,15-17,19H2,1H3,(H2,35,36,37);4-10,13-16,22,24-25H,3,11-12,17-21H2,1-2H3,(H2,34,35,36)/b2*8-5+;6-3+;10-7+/t25-,26+;25-,26-;2*25-/m1111/s1.

What are the key properties of (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 2274.82 g/mol, XLogP of 22.74, 37 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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 157227739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).