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

C23H23N5O — CID 46227235

IUPAC7-benzyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESc1ccc(Cn2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)cc1
InChIInChI=1S/C23H23N5O/c1-2-4-18(5-3-1)17-28-11-10-19-16-24-23(26-22(19)28)25-20-6-8-21(9-7-20)27-12-14-29-15-13-27/h1-11,16H,12-15,17H2,(H,24,25,26)
InChIKeyJHUSCZPWSXRXGQ-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.06
Rot. Bonds5

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

7-benzyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 46227235) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 7-benzyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-benzyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID46227235
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name7-benzyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESc1ccc(Cn2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)cc1
InChIInChI=1S/C23H23N5O/c1-2-4-18(5-3-1)17-28-11-10-19-16-24-23(26-22(19)28)25-20-6-8-21(9-7-20)27-12-14-29-15-13-27/h1-11,16H,12-15,17H2,(H,24,25,26)
InChIKeyJHUSCZPWSXRXGQ-UHFFFAOYSA-N
XLogP4.06
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.06
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-benzyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-benzyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 46227235) is 7-benzyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-benzyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-benzyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is c1ccc(Cn2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)cc1.
What is the InChIKey of 7-benzyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is JHUSCZPWSXRXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-2-4-18(5-3-1)17-28-11-10-19-16-24-23(26-22(19)28)25-20-6-8-21(9-7-20)27-12-14-29-15-13-27/h1-11,16H,12-15,17H2,(H,24,25,26).
What are the key properties of 7-benzyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
7-benzyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 385.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 46227235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).