5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C28H26N6O2 — CID 155538122

IUPAC5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1ccc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)cc1
InChIInChI=1S/C28H26N6O2/c29-20-8-6-19(7-9-20)24-18-30-26-25(24)27(36-23-4-2-1-3-5-23)33-28(32-26)31-21-10-12-22(13-11-21)34-14-16-35-17-15-34/h1-13,18H,14-17,29H2,(H2,30,31,32,33)
InChIKeyTYJKWQLFIQQBAF-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.58
Rot. Bonds6

About 5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155538122) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID155538122
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1ccc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)cc1
InChIInChI=1S/C28H26N6O2/c29-20-8-6-19(7-9-20)24-18-30-26-25(24)27(36-23-4-2-1-3-5-23)33-28(32-26)31-21-10-12-22(13-11-21)34-14-16-35-17-15-34/h1-13,18H,14-17,29H2,(H2,30,31,32,33)
InChIKeyTYJKWQLFIQQBAF-UHFFFAOYSA-N
XLogP5.58
TPSA101.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 155538122) is 5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Nc1ccc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)cc1.
What is the InChIKey of 5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is TYJKWQLFIQQBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c29-20-8-6-19(7-9-20)24-18-30-26-25(24)27(36-23-4-2-1-3-5-23)33-28(32-26)31-21-10-12-22(13-11-21)34-14-16-35-17-15-34/h1-13,18H,14-17,29H2,(H2,30,31,32,33).
What are the key properties of 5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 478.56 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155538122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).