N-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C26H25N7O3 — CID 155546265

IUPACN-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCNc1cncc(-c2c[nH]c3nc(Nc4ccc(OCCOC)cc4)nc(Oc4ccccc4)c23)n1
InChIInChI=1S/C26H25N7O3/c1-27-22-16-28-15-21(31-22)20-14-29-24-23(20)25(36-19-6-4-3-5-7-19)33-26(32-24)30-17-8-10-18(11-9-17)35-13-12-34-2/h3-11,14-16H,12-13H2,1-2H3,(H,27,31)(H2,29,30,32,33)
InChIKeyASDAIMAMFBTJEF-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.02
Rot. Bonds10

About N-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155546265) has the molecular formula C26H25N7O3 and a molecular weight of 483.53 g/mol. Its IUPAC name is N-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID155546265
Molecular FormulaC26H25N7O3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC NameN-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCNc1cncc(-c2c[nH]c3nc(Nc4ccc(OCCOC)cc4)nc(Oc4ccccc4)c23)n1
InChIInChI=1S/C26H25N7O3/c1-27-22-16-28-15-21(31-22)20-14-29-24-23(20)25(36-19-6-4-3-5-7-19)33-26(32-24)30-17-8-10-18(11-9-17)35-13-12-34-2/h3-11,14-16H,12-13H2,1-2H3,(H,27,31)(H2,29,30,32,33)
InChIKeyASDAIMAMFBTJEF-UHFFFAOYSA-N
XLogP5.02
TPSA119.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 155546265) is N-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CNc1cncc(-c2c[nH]c3nc(Nc4ccc(OCCOC)cc4)nc(Oc4ccccc4)c23)n1.
What is the InChIKey of N-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is ASDAIMAMFBTJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3/c1-27-22-16-28-15-21(31-22)20-14-29-24-23(20)25(36-19-6-4-3-5-7-19)33-26(32-24)30-17-8-10-18(11-9-17)35-13-12-34-2/h3-11,14-16H,12-13H2,1-2H3,(H,27,31)(H2,29,30,32,33).
What are the key properties of N-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 483.53 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155546265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).