7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

C23H22FN5O — CID 46227254

IUPAC7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFc1cccc(Cn2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1
InChIInChI=1S/C23H22FN5O/c24-19-3-1-2-17(14-19)16-29-9-8-18-15-25-23(27-22(18)29)26-20-4-6-21(7-5-20)28-10-12-30-13-11-28/h1-9,14-15H,10-13,16H2,(H,25,26,27)
InChIKeyWYQMXGDAJRQRIO-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.20
Rot. Bonds5

About 7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 46227254) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID46227254
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFc1cccc(Cn2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1
InChIInChI=1S/C23H22FN5O/c24-19-3-1-2-17(14-19)16-29-9-8-18-15-25-23(27-22(18)29)26-20-4-6-21(7-5-20)28-10-12-30-13-11-28/h1-9,14-15H,10-13,16H2,(H,25,26,27)
InChIKeyWYQMXGDAJRQRIO-UHFFFAOYSA-N
XLogP4.20
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 46227254) is 7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is Fc1cccc(Cn2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1.
What is the InChIKey of 7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is WYQMXGDAJRQRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/c24-19-3-1-2-17(14-19)16-29-9-8-18-15-25-23(27-22(18)29)26-20-4-6-21(7-5-20)28-10-12-30-13-11-28/h1-9,14-15H,10-13,16H2,(H,25,26,27).
What are the key properties of 7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 403.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 46227254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).