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

C27H24N6O2 — CID 155526544

IUPACN-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cccnc4)c23)cc1
InChIInChI=1S/C27H24N6O2/c1-2-6-22(7-3-1)35-26-24-23(19-5-4-12-28-17-19)18-29-25(24)31-27(32-26)30-20-8-10-21(11-9-20)33-13-15-34-16-14-33/h1-12,17-18H,13-16H2,(H2,29,30,31,32)
InChIKeyZGLPOUISTFEHQZ-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.39
Rot. Bonds6

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

N-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155526544) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID155526544
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC NameN-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cccnc4)c23)cc1
InChIInChI=1S/C27H24N6O2/c1-2-6-22(7-3-1)35-26-24-23(19-5-4-12-28-17-19)18-29-25(24)31-27(32-26)30-20-8-10-21(11-9-20)33-13-15-34-16-14-33/h1-12,17-18H,13-16H2,(H2,29,30,31,32)
InChIKeyZGLPOUISTFEHQZ-UHFFFAOYSA-N
XLogP5.39
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 155526544) is N-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is c1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cccnc4)c23)cc1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is ZGLPOUISTFEHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-2-6-22(7-3-1)35-26-24-23(19-5-4-12-28-17-19)18-29-25(24)31-27(32-26)30-20-8-10-21(11-9-20)33-13-15-34-16-14-33/h1-12,17-18H,13-16H2,(H2,29,30,31,32).
What are the key properties of N-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 464.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-4-phenoxy-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155526544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).