1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone

C26H25FN6O2 — CID 155669809

IUPAC1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone
SMILESCCOc1cc(-c2ccc(N3CCN(C(=O)Cc4ccc(F)cn4)CC3)nc2)c2cncnc2c1
InChIInChI=1S/C26H25FN6O2/c1-2-35-21-12-22(23-16-28-17-31-24(23)13-21)18-3-6-25(30-14-18)32-7-9-33(10-8-32)26(34)11-20-5-4-19(27)15-29-20/h3-6,12-17H,2,7-11H2,1H3
InChIKeyJULYKHSMLMQIHC-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.52
Rot. Bonds6

About 1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone

1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone (PubChem CID 155669809) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone
PubChem CID155669809
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone
SMILESCCOc1cc(-c2ccc(N3CCN(C(=O)Cc4ccc(F)cn4)CC3)nc2)c2cncnc2c1
InChIInChI=1S/C26H25FN6O2/c1-2-35-21-12-22(23-16-28-17-31-24(23)13-21)18-3-6-25(30-14-18)32-7-9-33(10-8-32)26(34)11-20-5-4-19(27)15-29-20/h3-6,12-17H,2,7-11H2,1H3
InChIKeyJULYKHSMLMQIHC-UHFFFAOYSA-N
XLogP3.52
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone?
The IUPAC name of 1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone (CID 155669809) is 1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone?
The canonical SMILES for 1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone is CCOc1cc(-c2ccc(N3CCN(C(=O)Cc4ccc(F)cn4)CC3)nc2)c2cncnc2c1.
What is the InChIKey of 1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone?
The InChIKey is JULYKHSMLMQIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-2-35-21-12-22(23-16-28-17-31-24(23)13-21)18-3-6-25(30-14-18)32-7-9-33(10-8-32)26(34)11-20-5-4-19(27)15-29-20/h3-6,12-17H,2,7-11H2,1H3.
What are the key properties of 1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone?
1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone has a molecular weight of 472.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(7-ethoxyquinazolin-5-yl)-2-pyridinyl]piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 155669809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).