4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C31H30FN7O2 — CID 90150407

About 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 90150407) has the molecular formula C31H30FN7O2 and a molecular weight of 551.63 g/mol. Its IUPAC name is 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 90150407
• Molecular Formula: C31H30FN7O2
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.24
• IUPAC Name: 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• SMILES: CN(C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1
• InChI: InChI=1S/C31H30FN7O2/c1-37(22-9-10-22)14-3-6-27(40)38-15-13-23(18-38)39-26(17-33)28(29-30(34)35-19-36-31(29)39)20-7-11-24(12-8-20)41-25-5-2-4-21(32)16-25/h2-8,11-12,16,19,22-23H,9-10,13-15,18H2,1H3,(H2,34,35,36)/b6-3+/t23-/m1/s1
• InChIKey: UHFQAWKPARHXIM-YVRWJWEHSA-N
• XLogP: 4.91
• TPSA: 113.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 90150407) is 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is CN(C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1.

What is the InChIKey of 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is UHFQAWKPARHXIM-YVRWJWEHSA-N. The full InChI is InChI=1S/C31H30FN7O2/c1-37(22-9-10-22)14-3-6-27(40)38-15-13-23(18-38)39-26(17-33)28(29-30(34)35-19-36-31(29)39)20-7-11-24(12-8-20)41-25-5-2-4-21(32)16-25/h2-8,11-12,16,19,22-23H,9-10,13-15,18H2,1H3,(H2,34,35,36)/b6-3+/t23-/m1/s1.

What are the key properties of 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 551.63 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 90150407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).