1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol

C26H32N4O3 — CID 166643545

IUPAC1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
SMILESCCOCCNc1ncnc2c1c(-c1ccc3cc(OCC)ccc3c1)cn2CC(C)(C)O
InChIInChI=1S/C26H32N4O3/c1-5-32-12-11-27-24-23-22(15-30(16-26(3,4)31)25(23)29-17-28-24)20-8-7-19-14-21(33-6-2)10-9-18(19)13-20/h7-10,13-15,17,31H,5-6,11-12,16H2,1-4H3,(H,27,28,29)
InChIKeyOWOVLVIZJKGTON-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.87
Rot. Bonds10

About 1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol

1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol (PubChem CID 166643545) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
PubChem CID166643545
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
SMILESCCOCCNc1ncnc2c1c(-c1ccc3cc(OCC)ccc3c1)cn2CC(C)(C)O
InChIInChI=1S/C26H32N4O3/c1-5-32-12-11-27-24-23-22(15-30(16-26(3,4)31)25(23)29-17-28-24)20-8-7-19-14-21(33-6-2)10-9-18(19)13-20/h7-10,13-15,17,31H,5-6,11-12,16H2,1-4H3,(H,27,28,29)
InChIKeyOWOVLVIZJKGTON-UHFFFAOYSA-N
XLogP4.87
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol (CID 166643545) is 1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol is CCOCCNc1ncnc2c1c(-c1ccc3cc(OCC)ccc3c1)cn2CC(C)(C)O.
What is the InChIKey of 1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
The InChIKey is OWOVLVIZJKGTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-5-32-12-11-27-24-23-22(15-30(16-26(3,4)31)25(23)29-17-28-24)20-8-7-19-14-21(33-6-2)10-9-18(19)13-20/h7-10,13-15,17,31H,5-6,11-12,16H2,1-4H3,(H,27,28,29).
What are the key properties of 1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol has a molecular weight of 448.57 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 166643545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).