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

C31H33FN6O2 — CID 90150314

About (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (PubChem CID 90150314) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 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]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]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
• PubChem CID: 90150314
• Molecular Formula: C31H33FN6O2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.26
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
• SMILES: Cc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1
• InChI: InChI=1S/C31H33FN6O2/c1-20-28(21-8-12-25(13-9-21)40-26-6-3-5-22(32)17-26)29-30(33)34-19-35-31(29)38(20)24-14-16-37(18-24)27(39)7-4-15-36(2)23-10-11-23/h3-9,12-13,17,19,23-24H,10-11,14-16,18H2,1-2H3,(H2,33,34,35)/b7-4+/t24-/m1/s1
• InChIKey: USMSPRKQFZASJQ-PTGVWUEVSA-N
• XLogP: 5.34
• TPSA: 89.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]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]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (CID 90150314) is (E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[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]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]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is Cc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(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]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?

The InChIKey is USMSPRKQFZASJQ-PTGVWUEVSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-20-28(21-8-12-25(13-9-21)40-26-6-3-5-22(32)17-26)29-30(33)34-19-35-31(29)38(20)24-14-16-37(18-24)27(39)7-4-15-36(2)23-10-11-23/h3-9,12-13,17,19,23-24H,10-11,14-16,18H2,1-2H3,(H2,33,34,35)/b7-4+/t24-/m1/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]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]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one has a molecular weight of 540.64 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 90150314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).