(E)-2-[(2R)-2-[[4-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

C30H26F2N6O2 — CID 72715567

About (E)-2-[(2R)-2-[[4-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

(E)-2-[(2R)-2-[[4-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (PubChem CID 72715567) has the molecular formula C30H26F2N6O2 and a molecular weight of 540.57 g/mol. Its IUPAC name is (E)-2-[(2R)-2-[[4-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(2R)-2-[[4-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
• PubChem CID: 72715567
• Molecular Formula: C30H26F2N6O2
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.21
• IUPAC Name: (E)-2-[(2R)-2-[[4-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
• SMILES: N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H]1Cn1cc(-c2ccc(Oc3cc(F)cc(F)c3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C30H26F2N6O2/c31-21-11-22(32)13-25(12-21)40-24-7-5-19(6-8-24)26-16-37(29-27(26)28(34)35-17-36-29)15-23-2-1-9-38(23)30(39)20(14-33)10-18-3-4-18/h5-8,10-13,16-18,23H,1-4,9,15H2,(H2,34,35,36)/b20-10+/t23-/m1/s1
• InChIKey: FQEGACSJFGTHBB-LICXLWGISA-N
• XLogP: 5.60
• TPSA: 110.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2R)-2-[[4-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

The IUPAC name of (E)-2-[(2R)-2-[[4-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (CID 72715567) is (E)-2-[(2R)-2-[[4-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

What is the SMILES notation for (E)-2-[(2R)-2-[[4-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

The canonical SMILES for (E)-2-[(2R)-2-[[4-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H]1Cn1cc(-c2ccc(Oc3cc(F)cc(F)c3)cc2)c2c(N)ncnc21.

What is the InChIKey of (E)-2-[(2R)-2-[[4-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

The InChIKey is FQEGACSJFGTHBB-LICXLWGISA-N. The full InChI is InChI=1S/C30H26F2N6O2/c31-21-11-22(32)13-25(12-21)40-24-7-5-19(6-8-24)26-16-37(29-27(26)28(34)35-17-36-29)15-23-2-1-9-38(23)30(39)20(14-33)10-18-3-4-18/h5-8,10-13,16-18,23H,1-4,9,15H2,(H2,34,35,36)/b20-10+/t23-/m1/s1.

What are the key properties of (E)-2-[(2R)-2-[[4-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

(E)-2-[(2R)-2-[[4-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile has a molecular weight of 540.57 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(2R)-2-[[4-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is sourced from PubChem (CID 72715567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).