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

C23H22FN5O — CID 46227244

IUPAC7-[(2-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFc1ccccc1Cn1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
InChIInChI=1S/C23H22FN5O/c24-21-4-2-1-3-18(21)16-29-10-9-17-15-25-23(27-22(17)29)26-19-5-7-20(8-6-19)28-11-13-30-14-12-28/h1-10,15H,11-14,16H2,(H,25,26,27)
InChIKeySPAKBFOXUYBPRT-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.20
Rot. Bonds5

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

7-[(2-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 46227244) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID46227244
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name7-[(2-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFc1ccccc1Cn1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
InChIInChI=1S/C23H22FN5O/c24-21-4-2-1-3-18(21)16-29-10-9-17-15-25-23(27-22(17)29)26-19-5-7-20(8-6-19)28-11-13-30-14-12-28/h1-10,15H,11-14,16H2,(H,25,26,27)
InChIKeySPAKBFOXUYBPRT-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-[(2-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-[(2-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 46227244) is 7-[(2-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[(2-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-[(2-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is Fc1ccccc1Cn1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21.
What is the InChIKey of 7-[(2-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is SPAKBFOXUYBPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/c24-21-4-2-1-3-18(21)16-29-10-9-17-15-25-23(27-22(17)29)26-19-5-7-20(8-6-19)28-11-13-30-14-12-28/h1-10,15H,11-14,16H2,(H,25,26,27).
What are the key properties of 7-[(2-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
7-[(2-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-[(2-fluorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 46227244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).