2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol

C22H19F2N5O2 — CID 164613064

IUPAC2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol
SMILESOc1c(F)cc(Nc2ncc3ccn(-c4ccc(N5CCOCC5)cc4)c3n2)cc1F
InChIInChI=1S/C22H19F2N5O2/c23-18-11-15(12-19(24)20(18)30)26-22-25-13-14-5-6-29(21(14)27-22)17-3-1-16(2-4-17)28-7-9-31-10-8-28/h1-6,11-13,30H,7-10H2,(H,25,26,27)
InChIKeyCACKGVOWAJCUIK-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.98
Rot. Bonds4

About 2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol

2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol (PubChem CID 164613064) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol
PubChem CID164613064
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol
SMILESOc1c(F)cc(Nc2ncc3ccn(-c4ccc(N5CCOCC5)cc4)c3n2)cc1F
InChIInChI=1S/C22H19F2N5O2/c23-18-11-15(12-19(24)20(18)30)26-22-25-13-14-5-6-29(21(14)27-22)17-3-1-16(2-4-17)28-7-9-31-10-8-28/h1-6,11-13,30H,7-10H2,(H,25,26,27)
InChIKeyCACKGVOWAJCUIK-UHFFFAOYSA-N
XLogP3.98
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol?
The IUPAC name of 2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol (CID 164613064) is 2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol is Oc1c(F)cc(Nc2ncc3ccn(-c4ccc(N5CCOCC5)cc4)c3n2)cc1F.
What is the InChIKey of 2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol?
The InChIKey is CACKGVOWAJCUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c23-18-11-15(12-19(24)20(18)30)26-22-25-13-14-5-6-29(21(14)27-22)17-3-1-16(2-4-17)28-7-9-31-10-8-28/h1-6,11-13,30H,7-10H2,(H,25,26,27).
What are the key properties of 2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol?
2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol has a molecular weight of 423.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[[7-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 164613064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).